ChemSpider 2D Image | Methyl 1-benzyl-4-methyl-3-pyrrolidinecarboxylate | C14H19NO2

Methyl 1-benzyl-4-methyl-3-pyrrolidinecarboxylate

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID2872500

More details:

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

1-Benzyl-4-méthyl-3-pyrrolidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 4-methyl-1-(phenylmethyl)-, methyl ester [ACD/Index Name]
885958-67-8 [RN]
Methyl 1-benzyl-4-methyl-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
methyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
Methyl-1-benzyl-4-methyl-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
[885958-67-8] [RN]
181114-98-7 [RN]
1-Benzyl-4-methylpyrrolidine-3-carboxylic acid methyl ester
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
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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: 302.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 103.9±16.8 °C
    Index of Refraction: 1.532
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.07
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 4.01
    ACD/KOC (pH 7.4): 48.13
    Polar Surface Area: 30 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 215.7±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.000762 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):  2176
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1095.7 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 :   7.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -6.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7335
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3275
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6535
 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):  0.102 Pa (0.000762 mm Hg)
  Log Koa (Koawin est  ): 9.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-005 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0524 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2011
      Log Koc:  3.303 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.226 (BCF = 16.81)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+005  hours   (5147 days)
    Half-Life from Model Lake : 1.348E+006  hours   (5.615E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0411          2.67         1000       
   Water     18.2            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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