ChemSpider 2D Image | 1-(4-Butylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid | C15H19NO3

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

  • Molecular FormulaC15H19NO3
  • Average mass261.316 Da
  • Monoisotopic mass261.136505 Da
  • ChemSpider ID2072623

More details:

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

1-(4-Butylphenyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-(4-Butylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-(4-Butyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 1-(4-butylphenyl)-5-oxo- [ACD/Index Name]
63674-57-7 [RN]
Acide 1-(4-butylphényl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
MFCD00809597 [MDL number]
(3R)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
(3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-219/36431062 [DBID]
BAS 00447844 [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: 522.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 269.8±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 17.93
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 218.5±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  147.9
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049.6 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 :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.231E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0691
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1556  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2623  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5944
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5581 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.3
      Log Koc:  2.006 

 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: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+008  hours   (2.777E+007 days)
    Half-Life from Model Lake : 7.271E+009  hours   (3.03E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       5.36e-005       9.31         1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 754 hr

    Click to predict properties on the Chemicalize site


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