ChemSpider 2D Image | Benzyl methyl[(2S)-3-methyl-1-(1-pyrrolidinyl)-2-pentanyl]carbamate | C19H30N2O2

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

  • Molecular FormulaC19H30N2O2
  • Average mass318.454 Da
  • Monoisotopic mass318.230713 Da
  • ChemSpider ID2041276

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

959574-91-5 [RN]
Benzyl methyl[(2S)-3-methyl-1-(1-pyrrolidinyl)-2-pentanyl]carbamate [ACD/IUPAC Name]
Benzyl methyl[(2S,3R)-3-methyl-1-(pyrrolidin-1-yl)pentan-2-yl]carbamate
Benzyl-methyl[(2S)-3-methyl-1-(1-pyrrolidinyl)-2-pentanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-methyl-N-[(1S)-2-methyl-1-(1-pyrrolidinylmethyl)butyl]-, phenylmethyl ester [ACD/Index Name]
Carbamic acid, N-methyl-N-[(1S,2R)-2-methyl-1-(1-pyrrolidinylmethyl)butyl]-, phenylmethyl ester [ACD/Index Name]
Méthyl[(2S)-3-méthyl-1-(1-pyrrolidinyl)-2-pentanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Phenylmethyl N-methyl-N-[(1S)-2-methyl-1-(1-pyrrolidinylmethyl)butyl]carbamate
(N-Cbz-N-methyl)amino-ethane
(S)-1-Pyrrolidin-2-isobutyl-2-
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 426.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.6±25.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.81
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 14.35
    ACD/KOC (pH 7.4): 79.52
    Polar Surface Area: 33 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 305.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  15.2
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.638 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 :   2.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -8.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5983
   Biowin2 (Non-Linear Model)     :   0.2834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2159  (months      )
   Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3006
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5036
 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):  0.00305 Pa (2.29E-005 mm Hg)
  Log Koa (Koawin est  ): 13.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  7.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0343 
       Mackay model           :  0.0729 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6476 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): 0.0536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.704E+004
      Log Koc:  4.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.005E-019  L/mol-sec
  Kb Half-Life at pH 8: 5.484E+016  years  
  Kb Half-Life at pH 7: 5.484E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.732 (BCF = 539.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+007  hours   (1.777E+006 days)
    Half-Life from Model Lake : 4.652E+008  hours   (1.938E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000113        1.95         1000       
   Water     7.77            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  6.99            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement