ChemSpider 2D Image | 4-(4-Chlorobenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one | C26H23ClN2O3

4-(4-Chlorobenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H23ClN2O3
  • Average mass446.925 Da
  • Monoisotopic mass446.139709 Da
  • ChemSpider ID20204164

More details:

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

2H-Pyrrol-2-one, 4-(4-chlorobenzoyl)-1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]-1-(3-pyridinylmethyl)- [ACD/Index Name]
4-(4-Chlorbenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(4-Chlorobenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(4-Chlorobenzoyl)-3-hydroxy-5-(4-isopropylphényl)-1-(3-pyridinylméthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(4-Chlorobenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
(5R)-4-[(4-chlorophenyl)(hydroxy)methylidene]-5-[4-(propan-2-yl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
4-(4-chlorobenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(pyridin-3-ylmethyl)-1H-pyrrol-2(5H)-one
4-(4-chlorobenzoyl)-3-hydroxy-5-[4-(propan-2-yl)phenyl]-1-[(pyridin-3-yl)methyl]-2,5-dihydro-1H-pyrrol-2-one
4-[(4-chlorophenyl)carbonyl]-3-hydroxy-5-[4-(methylethyl)phenyl]-1-(3-pyridylmethyl)-3-pyrrolin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 663.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 355.2±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 123.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 45.95
    ACD/KOC (pH 5.5): 259.53
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.35
    Polar Surface Area: 71 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 337.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-017  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  13.3
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -15.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6282
   Biowin2 (Non-Linear Model)     :   0.0449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7992  (months      )
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2151
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1120
 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):  2.91E-012 Pa (2.18E-014 mm Hg)
  Log Koa (Koawin est  ): 19.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+006 
       Octanol/air (Koa) model:  2.77E+006 
   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 =  47.5460 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  9.237E+004
      Log Koc:  4.966 

 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 = 1.497 (BCF = 31.43)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.549E+013  hours   (2.729E+012 days)
    Half-Life from Model Lake : 7.144E+014  hours   (2.977E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00638         4.41         1000       
   Water     8.83            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.29            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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