ChemSpider 2D Image | (S)-2-benzyl 1-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate | C17H21NO5

(S)-2-benzyl 1-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate

  • Molecular FormulaC17H21NO5
  • Average mass319.352 Da
  • Monoisotopic mass319.141968 Da
  • ChemSpider ID9133365

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-4-Oxo-1,2-pyrrolidinedicarboxylate de 2-benzyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
(S)-2-benzyl 1-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (2S)- [ACD/Index Name]
154456-97-0 [RN]
2-Benzyl 1-(2-methyl-2-propanyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
2-Benzyl-1-(2-methyl-2-propanyl)-(2S)-4-oxo-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
(2S)- 4-Oxo-1,2-pyrrolidinedicarboxylic acid 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester
(S)-2-benzyl1-tert-butyl4-oxopyrrolidine-1,2-dicarboxylate(WXC07842)
(S)-4-Oxopyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
2-benzyl 1-(tert-butyl) (s)-4-oxopyrrolidine-1,2-dicarboxylate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 439.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±28.7 °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: 1.83
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 43.16
    ACD/KOC (pH 5.5): 515.27
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 43.16
    ACD/KOC (pH 7.4): 515.27
    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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-006  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  26.72
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2862
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4238
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 12.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7134 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.1
      Log Koc:  2.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.800  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.598 (BCF = 39.61)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+008  hours   (4.316E+006 days)
    Half-Life from Model Lake :  1.13E+009  hours   (4.709E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       8.21e-005       10.4         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement