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ChemSpider 2D Image | Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate | C14H23NO5

Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate

  • Molecular FormulaC14H23NO5
  • Average mass285.336 Da
  • Monoisotopic mass285.157623 Da
  • ChemSpider ID9304973
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-5-Oxo-1,2-pyrrolidinedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
(S)-N-α-T-BUTYLOXYCARBONYL-PYROGLUTAMIC ACID T-BUTYL ESTER
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, bis(1,1-dimethylethyl) ester, (2S)- [ACD/Index Name]
Bis(2-methyl-2-propanyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(2S)-5-oxo-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
(2S)-1,2 Pyrrolidinedicarboxylic acid bis-(1,1-dimethylethyl) ester
(2S)-5-Oxo-pyrrolidine-1,2-dicarboxylic acid di-tert-butyl ester
(S)-Di-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
(S)-N-Boc-2-pyrrolidone-5-carboxylic acid t-butyl ester
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-01730]
    • Safety:

      20/21/36/37/39 Novochemy [NC-01730]
      36/37/38 Novochemy [NC-01730]
      GHS07; GHS09 Novochemy [NC-01730]
      H332; H403 Novochemy [NC-01730]
      IRRITANT Matrix Scientific 074468
      P332+P313; P305+P351+P338 Novochemy [NC-01730]
      R22 Novochemy [NC-01730]
      Warning Novochemy [NC-01730]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 390.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.1±25.9 °C
Index of Refraction: 1.485
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.12
ACD/KOC (pH 5.5): 219.68
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.12
ACD/KOC (pH 7.4): 219.68
Polar Surface Area: 73 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 250.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-006  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  48.68
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4180
   Biowin2 (Non-Linear Model)     :   0.3989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3966
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3385
 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):  0.00637 Pa (4.78E-005 mm Hg)
  Log Koa (Koawin est  ): 8.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000471 
       Octanol/air (Koa) model:  7.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  0.00572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0636 E-12 cm3/molecule-sec
      Half-Life =     1.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.089 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.663E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.960  years  
  Kb Half-Life at pH 7:     329.604  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.542 (BCF = 34.85)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+004  hours   (607 days)
    Half-Life from Model Lake : 1.591E+005  hours   (6627 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.331           28.3         1000       
   Water     15.6            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.291           8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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