ChemSpider 2D Image | Ethyl 3-(1-azepanyl)-2-cyclohexyl-3-oxopropanoate | C17H29NO3

Ethyl 3-(1-azepanyl)-2-cyclohexyl-3-oxopropanoate

  • Molecular FormulaC17H29NO3
  • Average mass295.417 Da
  • Monoisotopic mass295.214752 Da
  • ChemSpider ID3069577

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Azepine-1-propanoic acid, α-cyclohexylhexahydro-β-oxo-, ethyl ester [ACD/Index Name]
3-(1-Azépanyl)-2-cyclohexyl-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(1-azepanyl)-2-cyclohexyl-3-oxopropanoate [ACD/IUPAC Name]
Ethyl-3-(1-azepanyl)-2-cyclohexyl-3-oxopropanoat [German] [ACD/IUPAC Name]
3-Azepan-1-yl-2-cyclohexyl-3-oxo-propionic acid ethyl ester
ethyl 3-(azepan-1-yl)-2-cyclohexyl-3-oxopropanoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±24.0 °C
Index of Refraction: 1.495
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 799.67
ACD/KOC (pH 5.5): 4163.96
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 799.67
ACD/KOC (pH 7.4): 4163.96
Polar Surface Area: 47 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 280.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  4.23
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  290.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -7.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9912
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5322
   Biowin6 (MITI Non-Linear Model):   0.5376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0601
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 11.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8008 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4986
      Log Koc:  3.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.446 (BCF = 279.3)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+006  hours   (7.448E+004 days)
    Half-Life from Model Lake :  1.95E+007  hours   (8.125E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00418         5.05         1000       
   Water     10.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.18            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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