ChemSpider 2D Image | Ethyl 1-benzyl-5-oxo-4-azepanecarboxylate | C16H21NO3

Ethyl 1-benzyl-5-oxo-4-azepanecarboxylate

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID16107266

More details:

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

1-Benzyl-5-oxo-4-azépanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Azepine-4-carboxylic acid, hexahydro-5-oxo-1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-benzyl-5-oxo-4-azepanecarboxylate [ACD/IUPAC Name]
Ethyl-1-benzyl-5-oxo-4-azepancarboxylat [German] [ACD/IUPAC Name]
[19673-12-2] [RN]
19673-12-2 [RN]
32673-41-9 [RN]
ethyl 1-benzyl-5-oxoazepane-4-carboxylate
Ethyl1-Benzyl-5-oxoazepane-4-carboxylate
ETHYL-1-BENZYL-5-OXOAZEPANE-4-CARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 389.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.6±27.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.22
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 14.26
    ACD/KOC (pH 7.4): 217.49
    Polar Surface Area: 47 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 244.2±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  8963
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6597.8 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 :   4.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.640E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -9.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7203
   Biowin2 (Non-Linear Model)     :   0.9090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.2241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2193
 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):  0.00316 Pa (2.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000949 
       Octanol/air (Koa) model:  0.0399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0332 
       Mackay model           :  0.0706 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6500 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  713.4
      Log Koc:  2.853 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.460 (BCF = 2.886)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+008  hours   (8.312E+006 days)
    Half-Life from Model Lake : 2.176E+009  hours   (9.068E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.78e-005       1.95         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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