ChemSpider 2D Image | 1-tert-Butyl 2-ethyl (S)-5-oxopyrrolidine-1,2-dicarboxylate | C12H19NO5

1-tert-Butyl 2-ethyl (S)-5-oxopyrrolidine-1,2-dicarboxylate

  • Molecular FormulaC12H19NO5
  • Average mass257.283 Da
  • Monoisotopic mass257.126312 Da
  • ChemSpider ID4574514
  • 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 2-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1-(1,1-Dimethylethyl) 2-ethyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S)- [ACD/Index Name]
144978-12-1 [RN]
1-tert-Butyl 2-ethyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate [ACD/IUPAC Name]
1-tert-Butyl 2-ethyl (S)-5-oxopyrrolidine-1,2-dicarboxylate [ACD/IUPAC Name]
2-Ethyl 1-(2-methyl-2-propanyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
2-Ethyl-1-(2-methyl-2-propanyl)-(2S)-5-oxo-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
N-Boc-L-pyroglutamic acid ethyl ester
T5NVTJ AVOX1&1&1 EVO2 &&S or L Form [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
UPCMLD00WCRH2-043 [DBID]
UPCMLD00WCRH2-043:002 [DBID]
ZINC04100882 [DBID]

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

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: 0.09
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.53
ACD/KOC (pH 5.5): 118.36
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 118.36
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) =  2.04

 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):  389.5
       log Kow used: 2.04 (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 :   3.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.843
      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  ): 7.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00891 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.00137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2234 E-12 cm3/molecule-sec
      Half-Life =     1.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.555 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 = 0.871 (BCF = 7.437)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.439E+004  hours   (1016 days)
    Half-Life from Model Lake : 2.663E+005  hours   (1.109E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.277           25.1         1000       
   Water     24.3            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.0983          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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