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ChemSpider 2D Image | 1-(2-Chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid | C12H12ClNO3

1-(2-Chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC12H12ClNO3
  • Average mass253.682 Da
  • Monoisotopic mass253.050568 Da
  • ChemSpider ID2020824

More details:






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

1-(2-Chlorbenzyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-(2-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
1-[(2-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid
1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
175205-45-5 [RN]
3-Pyrrolidinecarboxylic acid, 1-[(2-chlorophenyl)methyl]-5-oxo- [ACD/Index Name]
Acide 1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[175205-45-5] [RN]
1-(2-Chlorobenzyl)-5-oxopyrrolidine-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00084924 [DBID]
Maybridge1_007240 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 496.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 254.3±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.30
    ACD/LogD (pH 7.4): -1.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 178.8±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) =  1.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  421.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.84E-008  (Modified Grain method)
        Subcooled liquid VP: 2.51E-006 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):  1364
           log Kow used: 1.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8272.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.40E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.674E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.43  (KowWin est)
      Log Kaw used:  -12.242  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.672
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7272
       Biowin2 (Non-Linear Model)     :   0.6738
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7424  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9074  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3005
       Biowin6 (MITI Non-Linear Model):   0.0914
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5369
     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):  0.000335 Pa (2.51E-006 mm Hg)
      Log Koa (Koawin est  ): 13.672
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00896 
           Octanol/air (Koa) model:  11.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.245 
           Mackay model           :  0.418 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.0534 E-12 cm3/molecule-sec
          Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.418 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  127.8
          Log Koc:  2.106 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.661E+010  hours   (2.775E+009 days)
        Half-Life from Model Lake : 7.267E+011  hours   (3.028E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       2.34e-007       8.83         1000       
       Water     34.2            900          1000       
       Soil      65.7            1.8e+003     1000       
       Sediment  0.0834          8.1e+003     0          
         Persistence Time: 1.16e+003 hr
    
    
    
    
                        

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