ChemSpider 2D Image | 1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-oxoproline | C10H15NO5

1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-oxoproline

  • Molecular FormulaC10H15NO5
  • Average mass229.230 Da
  • Monoisotopic mass229.095016 Da
  • ChemSpider ID11446474

More details:






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

1-(TERT-BUTOXYCARBONYL)-5-OXOPYRROLIDINE-2-CARBOXYLIC ACID
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-oxoprolin [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-oxoproline [ACD/IUPAC Name]
1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-5-oxoproline [French] [ACD/IUPAC Name]
160401-16-1 [RN]
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
(R)-1-(tert-Butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid
(R)-Boc-5-oxopyrrolidine-2-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 425.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±6.0 kJ/mol
    Flash Point: 211.3±26.8 °C
    Index of Refraction: 1.516
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.90
    ACD/LogD (pH 5.5): -2.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 175.7±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) =  1.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  163.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
        Subcooled liquid VP: 1.09E-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):  3002
           log Kow used: 1.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  50089 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.07E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.119E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.18  (KowWin est)
      Log Kaw used:  -8.431  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.611
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5272
       Biowin2 (Non-Linear Model)     :   0.2097
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8451  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7491  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3321
       Biowin6 (MITI Non-Linear Model):   0.1037
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2493
     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):  0.00145 Pa (1.09E-005 mm Hg)
      Log Koa (Koawin est  ): 9.611
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00206 
           Octanol/air (Koa) model:  0.001 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0694 
           Mackay model           :  0.142 
           Octanol/air (Koa) model:  0.0742 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.8368 E-12 cm3/molecule-sec
          Half-Life =     0.904 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.843 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.106 (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 :  3.806E-019  L/mol-sec
      Kb Half-Life at pH 8: 5.770E+016  years  
      Kb Half-Life at pH 7: 5.770E+017  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.773E+006  hours   (4.072E+005 days)
        Half-Life from Model Lake : 1.066E+008  hours   (4.442E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.00217         21.7         1000       
       Water     32.9            360          1000       
       Soil      67              720          1000       
       Sediment  0.0689          3.24e+003    0          
         Persistence Time: 622 hr
    
    
    
    
                        

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