2D

3D

Save

Zoom

Roxane

ChemSpider ID: 4926
Molecular Formula: C₁₉H₂₈N₂O₄
Average mass: 348.437 Da
Monoisotopic mass: 348.204895 Da
Systematic name

2-Oxo-2-({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)ethyl acetate
SMILES and InChIs

SMILES:

CC(=O)OCC(=O)NCCCOc1cccc(c1)CN2CCCCC2 Copied

Std. InChI:

InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) Copied

Std. InChIKey:

SMTZFNFIKUPEJC-UHFFFAOYSA-N Copied
Cite this record
CSID:4926, http://www.chemspider.com/Chemical-Structure.4926.html (accessed 17:11, Nov 1, 2014) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-(Acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide

2-Oxo-2-({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)ethyl acetate [ACD/IUPAC Name]

2-Oxo-2-({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)ethyl-acetat [German] [ACD/IUPAC Name]

2-Oxo-2-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)ethyl acetate

2-Oxo-2-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)ethylacetat

78628-28-1 [RN]

acetamide, 2-(acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- [ACD/Index Name]

ACETAMIDE, 2-HYDROXY-N-(3-(m-(PIPERIDINOMETHYL)PHENOXY)PROPYL)-, ACETATE (ester)

Acétate de 2-oxo-2-({3-[3-(1-pipéridinylméthyl)phénoxy]propyl}amino)éthyle [French] [ACD/IUPAC Name]

altat

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

HOE 760 [DBID]

BRN 5829308 [DBID]

TZU 0460 [DBID]

ChemSpider Searches

Properties

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module.

Density:	1.1±0.1 g/cm³	ACD/pKa (most basic):	14.23±0.46 (NH)
Boiling Point:	537.3±45.0 °C at 760 mmHg	ACD/pKa (most acidic):	8.97±0.10 (NH+)
Vapour Pressure:	0.0±1.4 mmHg at 25°C	ACD/LogP:	2.00
Enthalpy of Vaporization:	81.4±3.0 kJ/mol	ACD/LogD (pH 5.5):	-0.84
Flash Point:	278.7±28.7 °C	ACD/BCF (pH 5.5):	1.00
Index of Refraction:	1.533	ACD/KOC (pH 5.5):	1.00
Molar Refractivity:	95.7±0.3 cm³	ACD/LogD (pH 7.4):	0.54
#H bond acceptors:	6	ACD/BCF (pH 7.4):	1.00
#H bond donors:	1	ACD/KOC (pH 7.4):	9.05
#Freely Rotating Bonds:	10	Polar Surface Area:	68 Å²
# of Rule of 5 Violations:	0	Polarizability:	37.9±0.5 10^-24cm³
Molar Volume:	308.3±3.0 cm³	Surface Tension:	45.1±3.0 dyne/cm

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.42
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2180.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2022  (months      )
   Biowin4 (Primary Survey Model) :   3.5685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5302
   Biowin6 (MITI Non-Linear Model):   0.3912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4215
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.1295 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6511
      Log Koc:  3.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.970E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.007  days   
  Kb Half-Life at pH 7:     270.074  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.365 (BCF = 23.19)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.14E+011  hours   (2.558E+010 days)
    Half-Life from Model Lake : 6.698E+012  hours   (2.791E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.13e-007       1.46         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AChE, acetylcholinesterase	1eve	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

Want to comment
on this record?

Roxane

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

Crystal CIFs

Articles

Chemical Vendors

Data Sources

Wikipedia Article(s)

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

Advertisements

Also from the RSC

Oct	NOV	Dec
	01
2013	2014	2015

Want to commenton this record?

Roxane

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Advertisements

Also from the RSC

Want to comment
on this record?