ChemSpider 2D Image | 1-tert-butyl 3-ethyl 2-oxopyrrolidine-1,3-dicarboxylate | C12H19NO5

1-tert-butyl 3-ethyl 2-oxopyrrolidine-1,3-dicarboxylate

  • Molecular FormulaC12H19NO5
  • Average mass257.283 Da
  • Monoisotopic mass257.126312 Da
  • ChemSpider ID9382670

More details:

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

1,3-Pyrrolidinedicarboxylic acid, 2-oxo-, 1-(1,1-dimethylethyl) 3-ethyl ester [ACD/Index Name]
188528-95-2 [RN]
1-tert-butyl 3-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
2-Oxo-1,3-pyrrolidinedicarboxylate de 3-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
3-Ethyl 1-(2-methyl-2-propanyl) 2-oxo-1,3-pyrrolidinedicarboxylate [ACD/IUPAC Name]
3-Ethyl-1-(2-methyl-2-propanyl)-2-oxo-1,3-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
1-(tert-Butyl) 3-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
1-O-tert-butyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
1-tert-butyl 2-oxopyrrolidine-1,3-dicarboxylate 3-ethyl ester
DS-10131
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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: 375.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.6±25.9 °C
    Index of Refraction: 1.487
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.32
    ACD/KOC (pH 5.5): 144.67
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.32
    ACD/KOC (pH 7.4): 144.67
    Polar Surface Area: 73 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 217.6±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  1041
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1934.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.545E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6153
   Biowin2 (Non-Linear Model)     :   0.8470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4610
   Biowin6 (MITI Non-Linear Model):   0.2304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1808
 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):  0.0121 Pa (9.04E-005 mm Hg)
  Log Koa (Koawin est  ): 8.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00891 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.00856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1005 E-12 cm3/molecule-sec
      Half-Life =     0.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.68
      Log Koc:  1.746 

 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 = 0.486 (BCF = 3.065)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.866E+005  hours   (2.027E+004 days)
    Half-Life from Model Lake : 5.308E+006  hours   (2.212E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0217          23.1         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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