ChemSpider 2D Image | tert-Butyl [(1-benzylpyrrolidin-3-yl)methyl]carbamate | C17H26N2O2

tert-Butyl [(1-benzylpyrrolidin-3-yl)methyl]carbamate

  • Molecular FormulaC17H26N2O2
  • Average mass290.401 Da
  • Monoisotopic mass290.199432 Da
  • ChemSpider ID4283928

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

(1-Benzyl-pyrrolidin-3-ylmethyl)-carbamic acid tert-butyl ester
(1-Benzyl-pyrrolidin-3-ylmethyl)-carbamic acidtert-butyl ester
[(1-Benzyl-3-pyrrolidinyl)méthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
155497-10-2 [RN]
2-Methyl-2-propanyl [(1-benzyl-3-pyrrolidinyl)methyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(1-benzyl-3-pyrrolidinyl)methyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[1-(phenylmethyl)-3-pyrrolidinyl]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl [(1-benzylpyrrolidin-3-yl)methyl]carbamate
tert-butyl N-[(1-benzylpyrrolidin-3-yl)methyl]carbamate
(1-benzylpyrrolidin-3-ylmethyl)carbamic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04039855 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.1±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.8±21.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.07
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 1.70
    ACD/KOC (pH 7.4): 14.85
    Polar Surface Area: 42 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 274.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-006  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  140.4
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.61 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 :   8.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4277
   Biowin2 (Non-Linear Model)     :   0.0951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0658  (months      )
   Biowin4 (Primary Survey Model) :   3.1858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1049
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3726
 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):  0.00653 Pa (4.9E-005 mm Hg)
  Log Koa (Koawin est  ): 12.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000459 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0163 
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2396 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.384E+004
      Log Koc:  4.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.010 (BCF = 102.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+008  hours   (4.949E+006 days)
    Half-Life from Model Lake : 1.296E+009  hours   (5.399E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       4.12e-005       2.37         1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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