ChemSpider 2D Image | 2-Ethyl 1-(2-methyl-2-propanyl) (2S,4S)-4-benzyl-1,2-pyrrolidinedicarboxylate | C19H27NO4

2-Ethyl 1-(2-methyl-2-propanyl) (2S,4S)-4-benzyl-1,2-pyrrolidinedicarboxylate

  • Molecular FormulaC19H27NO4
  • Average mass333.422 Da
  • Monoisotopic mass333.194000 Da
  • ChemSpider ID9221040

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4S)-4-Benzyl-1,2-pyrrolidinedicarboxylate de 2-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S,4S)- [ACD/Index Name]
2-Ethyl 1-(2-methyl-2-propanyl) (2S,4S)-4-benzyl-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
2-Ethyl-1-(2-methyl-2-propanyl)-(2S,4S)-4-benzyl-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
(2S,4S)-1-BOC-4-BENZYLPYRROLIDINE-2-DICARBOXYLIC ACID ETHYL ESTER
(2S,4S)-1-tert-Butyl 2-ethyl 4-benzylpyrrolidine-1,2-dicarboxylate
170947-82-7 [RN]
MFCD18711395

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 420.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.2±26.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 679.63
    ACD/KOC (pH 5.5): 3706.33
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 679.63
    ACD/KOC (pH 7.4): 3706.33
    Polar Surface Area: 56 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 299.4±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.2932
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2748 mg/L

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

 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]:  9.128E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -7.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1889
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1605
 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):  0.00431 Pa (3.23E-005 mm Hg)
  Log Koa (Koawin est  ): 12.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1372 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.118E+004
      Log Koc:  4.048 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.289 (BCF = 1947)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.569E+005  hours   (1.904E+004 days)
    Half-Life from Model Lake : 4.984E+006  hours   (2.077E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.013           11.1         1000       
   Water     7.34            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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