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Search term: 256487-77-1 (Found by approved synonym)
ChemSpider 2D Image | 1-tert-Butyl 2-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate | C11H17NO5

1-tert-Butyl 2-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate

  • Molecular FormulaC11H17NO5
  • Average mass243.256 Da
  • Monoisotopic mass243.110672 Da
  • ChemSpider ID8713572

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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1-tert-Butyl 2-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
256487-77-1 [RN]
(2R)-4-OXO-1,2-PYRROLIDINEDICARBOXYLIC ACID 1-(1,1-DIMETHYLETHYL) 2-METHYL ESTER
(R)-1-Tert-butyl 2-methyl 4-oxopyrrolidine
(R)-1-tert-Butyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxylate
(R)-4-Oxo-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
(R)-N-Boc-2-methoxycarbonyl-4-pyrrolidone
1-(tert-butyl) 2-methyl (2R)-4-oxo-1,2-pyrrolidinedicarboxylate
1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
ANW-53807
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 333.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 155.3±27.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 39.55
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.20
    ACD/KOC (pH 7.4): 39.55
    Polar Surface Area: 73 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 201.1±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00208 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):  2095
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2546e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.9218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5276
   Biowin6 (MITI Non-Linear Model):   0.5054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2371
 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):  0.277 Pa (0.00208 mm Hg)
  Log Koa (Koawin est  ): 9.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  0.000908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000391 
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.0677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5915 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.283 (BCF = 1.918)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.247E+006  hours   (3.02E+005 days)
    Half-Life from Model Lake : 7.906E+007  hours   (3.294E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00154         13.8         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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