ChemSpider 2D Image | Benzyl methyl[(2S)-3-methyl-1-(1-pyrrolidinyl)-2-butanyl]carbamate | C18H28N2O2

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

  • Molecular FormulaC18H28N2O2
  • Average mass304.427 Da
  • Monoisotopic mass304.215088 Da
  • ChemSpider ID2041277

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

675602-78-5 [RN]
Benzyl methyl[(2S)-3-methyl-1-(1-pyrrolidinyl)-2-butanyl]carbamate [ACD/IUPAC Name]
Benzyl methyl[(2S)-3-methyl-1-(pyrrolidin-1-yl)butan-2-yl]carbamate
BENZYL N-METHYL-N-[(2S)-3-METHYL-1-(PYRROLIDIN-1-YL)BUTAN-2-YL]CARBAMATE
Benzyl-methyl[(2S)-3-methyl-1-(1-pyrrolidinyl)-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, methyl[(1S)-2-methyl-1-(1-pyrrolidinylmethyl)propyl]-, phenylmethyl ester
Carbamic acid, N-methyl-N-[(1S)-2-methyl-1-(1-pyrrolidinylmethyl)propyl]-, phenylmethyl ester [ACD/Index Name]
Méthyl[(2S)-3-méthyl-1-(1-pyrrolidinyl)-2-butanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
(N-Cbz-N-methyl)amino-ethane
(S)-1-Pyrrolidin-2-isopropyl-2-
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 412.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.4±25.7 °C
    Index of Refraction: 1.529
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.58
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 8.93
    ACD/KOC (pH 7.4): 58.54
    Polar Surface Area: 33 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 288.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  48.29
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.693 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 :   1.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.401E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -9.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6050
   Biowin2 (Non-Linear Model)     :   0.3255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.3190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3083
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5296
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9500 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.987E+004
      Log Koc:  4.601 

 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 = 2.354 (BCF = 226)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.552E+007  hours   (2.313E+006 days)
    Half-Life from Model Lake : 6.057E+008  hours   (2.524E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       8.77e-005       1.98         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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