ChemSpider 2D Image | Benzyl methyl[1-(4-methylphenyl)-2-(1-pyrrolidinyl)ethyl]carbamate | C22H28N2O2

Benzyl methyl[1-(4-methylphenyl)-2-(1-pyrrolidinyl)ethyl]carbamate

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID2041278

More details:

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

675602-72-9 [RN]
Benzyl methyl[1-(4-methylphenyl)-2-(1-pyrrolidinyl)ethyl]carbamate [ACD/IUPAC Name]
Benzyl methyl[1-(4-methylphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
BENZYL N-METHYL-N-[1-(4-METHYLPHENYL)-2-(PYRROLIDIN-1-YL)ETHYL]CARBAMATE
Benzyl-methyl[1-(4-methylphenyl)-2-(1-pyrrolidinyl)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, methyl[1-(4-methylphenyl)-2-(1-pyrrolidinyl)ethyl]-, phenylmethyl ester
Carbamic acid, N-methyl-N-[1-(4-methylphenyl)-2-(1-pyrrolidinyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
Méthyl[1-(4-méthylphényl)-2-(1-pyrrolidinyl)éthyl]carbamate de benzyle [French] [ACD/IUPAC Name]
(N-Cbz-N-methyl)amino-ethane
1-Pyrrolidin-2-(4'-methylphenyl)-2-
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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: 489.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.0±28.4 °C
    Index of Refraction: 1.576
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 1.83
    ACD/KOC (pH 5.5): 8.20
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 57.94
    ACD/KOC (pH 7.4): 258.93
    Polar Surface Area: 33 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 316.0±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.65E-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):  4.649
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7104 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 :   7.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.123E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -10.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6368
   Biowin2 (Non-Linear Model)     :   0.3028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0659  (months      )
   Biowin4 (Primary Survey Model) :   3.1812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2861
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7591
 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):  0.000129 Pa (9.65E-007 mm Hg)
  Log Koa (Koawin est  ): 15.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.3745 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (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 = 3.013 (BCF = 1030)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+009  hours   (6.524E+007 days)
    Half-Life from Model Lake : 1.708E+010  hours   (7.117E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       6.01e-006       1.98         1000       
   Water     6.8             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

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