ChemSpider 2D Image | 2-Benzyl 1-(2-methyl-2-propanyl) 5-oxo-1,2-pyrrolidinedicarboxylate | C17H21NO5

2-Benzyl 1-(2-methyl-2-propanyl) 5-oxo-1,2-pyrrolidinedicarboxylate

  • Molecular FormulaC17H21NO5
  • Average mass319.352 Da
  • Monoisotopic mass319.141968 Da
  • ChemSpider ID15877873

More details:

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

1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester [ACD/Index Name]
2-Benzyl 1-(2-methyl-2-propanyl) 5-oxo-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
2-Benzyl-1-(2-methyl-2-propanyl)-5-oxo-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
5-Oxo-1,2-pyrrolidinedicarboxylate de 2-benzyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
(S)-2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
(S)-2-Benzyl1-tert-butyl5-oxopyrrolidine-1,2-dicarboxylate
113400-36-5 [RN]
1-TERT-BUTYL 2-BENZYL 5-OXOPYRROLIDINE-1,2-DICARBOXYLATE
2-benzyl 1-(tert-butyl) 5-oxo-1,2-pyrrolidinedicarboxylate
2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 464.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 235.0±26.8 °C
Index of Refraction: 1.542
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.52
ACD/KOC (pH 5.5): 640.71
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.52
ACD/KOC (pH 7.4): 640.71
Polar Surface Area: 73 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 261.8±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-006 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):  15.61
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.368 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -7.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7138
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2119
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0319
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9012 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1214
      Log Koc:  3.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.849E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.755  years  
  Kb Half-Life at pH 7:      37.548  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.808 (BCF = 64.31)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.471E+005  hours   (1.863E+004 days)
    Half-Life from Model Lake : 4.878E+006  hours   (2.033E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0271          17.2         1000       
   Water     12.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.509           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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