ChemSpider 2D Image | 4-[(3E)-3-[Hydroxy(phenyl)methylene]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]butanoic acid | C22H21NO5

4-[(3E)-3-[Hydroxy(phenyl)methylene]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]butanoic acid

  • Molecular FormulaC22H21NO5
  • Average mass379.406 Da
  • Monoisotopic mass379.141968 Da
  • ChemSpider ID4502644

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Pyrrolidinebutanoic acid, 3-(hydroxyphenylmethylene)-2-(4-methylphenyl)-4,5-dioxo-, (3E)- [ACD/Index Name]
4-[(3E)-3-[Hydroxy(phenyl)methylen]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]butansäure [German] [ACD/IUPAC Name]
4-[(3E)-3-[Hydroxy(phenyl)methylene]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]butanoic acid [ACD/IUPAC Name]
Acide 4-[(3E)-3-[hydroxy(phényl)méthylène]-2-(4-méthylphényl)-4,5-dioxo-1-pyrrolidinyl]butanoïque [French] [ACD/IUPAC Name]
4-(3-Benzoyl-4-hydroxy-5-oxo-2-p-tolyl-2,5-dihydro-pyrrol-1-yl)-butyric acid
4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid

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

BAS 01402993 [DBID]
BIM-0039556.P001 [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: 623.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 330.9±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.81
    ACD/LogD (pH 7.4): -2.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 287.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-017  (Modified Grain method)
    Subcooled liquid VP: 4.5E-014 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):  34.81
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9091 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -19.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1912
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9571  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3137
 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):  6E-012 Pa (4.5E-014 mm Hg)
  Log Koa (Koawin est  ): 21.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+005 
       Octanol/air (Koa) model:  1.81E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3300 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.26
      Log Koc:  1.828 

 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: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+018  hours   (5.315E+016 days)
    Half-Life from Model Lake : 1.392E+019  hours   (5.798E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       5.96e-007       1.27         1000       
   Water     19.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 748 hr

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