ChemSpider 2D Image | Benzyl [1-(4-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]methylcarbamate | C21H25ClN2O2

Benzyl [1-(4-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]methylcarbamate

  • Molecular FormulaC21H25ClN2O2
  • Average mass372.888 Da
  • Monoisotopic mass372.160461 Da
  • ChemSpider ID2041263

More details:

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

[1-(4-Chlorophényl)-2-(1-pyrrolidinyl)éthyl]méthylcarbamate de benzyle [French] [ACD/IUPAC Name]
675602-70-7 [RN]
Benzyl [1-(4-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]methylcarbamate [ACD/IUPAC Name]
Benzyl [1-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]methylcarbamate
BENZYL N-[1-(4-CHLOROPHENYL)-2-(PYRROLIDIN-1-YL)ETHYL]-N-METHYLCARBAMATE
Benzyl-[1-(4-chlorphenyl)-2-(1-pyrrolidinyl)ethyl]methylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, [1-(4-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]methyl-, phenylmethyl ester
Carbamic acid, N-[1-(4-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]-N-methyl-, phenylmethyl ester [ACD/Index Name]
(N-Cbz-N-methyl)amino-ethane
[1-(4-Chloro-phenyl)-2-pyrrolidin-1-yl-ethyl]-methyl-carbamic acid benzyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.2±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 2.59
    ACD/KOC (pH 5.5): 10.92
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 95.31
    ACD/KOC (pH 7.4): 401.26
    Polar Surface Area: 33 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 311.7±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 6.44E-007 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):  2.885
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9541 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 :   4.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3900
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8890  (months      )
   Biowin4 (Primary Survey Model) :   3.0549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3821
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7896
 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):  8.59E-005 Pa (6.44E-007 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.558 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7636 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.939E+005
      Log Koc:  5.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.205E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.853E+010  years  
  Kb Half-Life at pH 7: 6.853E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.088 (BCF = 1223)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+009  hours   (1E+008 days)
    Half-Life from Model Lake : 2.619E+010  hours   (1.091E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       5e-006          2.06         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

    Click to predict properties on the Chemicalize site


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