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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]
More...

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, 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: 0.09
    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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