ChemSpider 2D Image | tert-butyl 1-benzyl-5-oxo-L-prolinate | C16H21NO3

tert-butyl 1-benzyl-5-oxo-L-prolinate

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID8739720
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
1-Benzyl-5-oxo-L-prolinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 1-benzyl-5-oxo-L-prolinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-benzyl-5-oxo-L-prolinat [German] [ACD/IUPAC Name]
90741-27-8 [RN]
L-Proline, 5-oxo-1-(phenylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 1-benzyl-5-oxo-L-prolinate
(S)-(-)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
(S)-1-benzyl-5-oxoproline tert-butyl ester
(S)-1-Benzyl-5-oxo-pyrrolidine-2-carboxylic acid tert-butyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 419.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.2±28.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.51
    ACD/KOC (pH 5.5): 656.25
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.51
    ACD/KOC (pH 7.4): 656.25
    Polar Surface Area: 47 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 241.8±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) =  2.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  392.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  146.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.32E-007  (Modified Grain method)
        Subcooled liquid VP: 1.25E-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):  53.51
           log Kow used: 2.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  315.43 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.83E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.956E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.93  (KowWin est)
      Log Kaw used:  -7.937  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.867
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9449
       Biowin2 (Non-Linear Model)     :   0.9974
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4866  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4695
       Biowin6 (MITI Non-Linear Model):   0.3070
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5998
     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):  0.00167 Pa (1.25E-005 mm Hg)
      Log Koa (Koawin est  ): 10.867
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0018 
           Octanol/air (Koa) model:  0.0181 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.061 
           Mackay model           :  0.126 
           Octanol/air (Koa) model:  0.591 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.5362 E-12 cm3/molecule-sec
          Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.346 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1718
          Log Koc:  3.235 
    
     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 = 1.557 (BCF = 36.03)
           log Kow used: 2.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.433E+006  hours   (1.43E+005 days)
        Half-Life from Model Lake : 3.745E+007  hours   (1.56E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.14  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.02  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       0.00234         8.69         1000       
       Water     13.2            900          1000       
       Soil      86.6            1.8e+003     1000       
       Sediment  0.257           8.1e+003     0          
         Persistence Time: 1.76e+003 hr
    
    
    
    
                        

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