ChemSpider 2D Image | 1-(4-Methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid | C12H13NO3

1-(4-Methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC12H13NO3
  • Average mass219.236 Da
  • Monoisotopic mass219.089539 Da
  • ChemSpider ID2023383

More details:

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

1-(4-Methylphenyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 1-(4-methylphenyl)-5-oxo- [ACD/Index Name]
Acide 1-(4-méthylphényl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(3R)-1-(4-Methylphenyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
[133747-57-6] [RN]
1-(4-Methylphenyl)-5-pyrrolidinone-3-carboxylic acid
1-(4-Methylphenyl)pyrrolidin-5-one-3-carboxylic acid
1-(4-Tolyl)-5-oxo-3-pyrrolidinecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13309955 [DBID]
CCRIS 4693 [DBID]
Enamine_005771 [DBID]
MFCD00716971 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 267.4±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): -0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.58
    ACD/LogD (pH 7.4): -2.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 169.0±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-007  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  4552
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35959 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 :   6.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9807
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9502  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4939
   Biowin6 (MITI Non-Linear Model):   0.3426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4991
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 11.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9098 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.41
      Log Koc:  1.188 

 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: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+009  hours   (5.951E+007 days)
    Half-Life from Model Lake : 1.558E+010  hours   (6.492E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.55e-005       10.7         1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

    Click to predict properties on the Chemicalize site


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