ChemSpider 2D Image | Benzyl methyl[(2S)-1-phenyl-3-(1-pyrrolidinyl)-2-propanyl]carbamate | C22H28N2O2

Benzyl methyl[(2S)-1-phenyl-3-(1-pyrrolidinyl)-2-propanyl]carbamate

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID2041260

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

675602-74-1 [RN]
Benzyl methyl[(2S)-1-phenyl-3-(1-pyrrolidinyl)-2-propanyl]carbamate [ACD/IUPAC Name]
Benzyl methyl[(2S)-1-phenyl-3-(pyrrolidin-1-yl)propan-2-yl]carbamate
Benzyl-methyl[(2S)-1-phenyl-3-(1-pyrrolidinyl)-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-methyl-N-[(1S)-2-phenyl-1-(1-pyrrolidinylmethyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
Méthyl[(2S)-1-phényl-3-(1-pyrrolidinyl)-2-propanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
(S)-(1-Benzyl-2-pyrrolidin-1-yl-ethyl)-methyl-carbamic acid benzyl ester
(S)-1-Pyrrolidin-2-benzyl-2-(N-Cbz-N-methyl)amino-
(S)-1-Pyrrolidin-2-benzyl-2-(N-Cbz-N-Methyl)aminoethane
(S)-1-Pyrrolidin-2-benzyl-2-(N-Cbz-N-Methyl)amino-ethane
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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: 491.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.1±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 1.04
    ACD/KOC (pH 5.5): 5.15
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 22.64
    ACD/KOC (pH 7.4): 112.05
    Polar Surface Area: 33 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 315.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-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):  5.192
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6386 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 :   8.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.992E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7649
   Biowin2 (Non-Linear Model)     :   0.7242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0879  (months      )
   Biowin4 (Primary Survey Model) :   3.1861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4159
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5853
 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  ): 15.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  419 
   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 = 133.2231 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 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    :  5.509E+005
      Log Koc:  5.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.391E-010  L/mol-sec
  Kb Half-Life at pH 8: 1.579E+008  years  
  Kb Half-Life at pH 7: 1.579E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.969 (BCF = 932)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+009  hours   (5.427E+007 days)
    Half-Life from Model Lake : 1.421E+010  hours   (5.92E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       7.28e-006       1.93         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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