ChemSpider 2D Image | 4-Benzoyl-3-hydroxy-5-(3-phenoxyphenyl)-1-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one | C28H20N2O4

4-Benzoyl-3-hydroxy-5-(3-phenoxyphenyl)-1-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC28H20N2O4
  • Average mass448.469 Da
  • Monoisotopic mass448.142303 Da
  • ChemSpider ID12235317

More details:

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

2H-Pyrrol-2-one, 4-benzoyl-1,5-dihydro-3-hydroxy-5-(3-phenoxyphenyl)-1-(2-pyridinyl)- [ACD/Index Name]
4-Benzoyl-3-hydroxy-5-(3-phenoxyphenyl)-1-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-5-(3-phenoxyphenyl)-1-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-5-(3-phénoxyphényl)-1-(2-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Benzoyl-3-hydroxy-5-(3-phenoxyphenyl)-1-(pyridin-2-yl)-1,5-dihydro-2H-pyrrol-2-one
3-hydroxy-4-(phenylcarbonyl)-5-(3-phenoxyphenyl)-1-(2-pyridyl)-3-pyrrolin-2-one
3-hydroxy-5-(3-phenoxyphenyl)-4-(phenylcarbonyl)-1-(pyridin-2-yl)-1,5-dihydro-2H-pyrrol-2-one
488716-11-6 [RN]
4-benzoyl-3-hydroxy-5-(3-phenoxyphenyl)-1-(pyridin-2-yl)-1H-pyrrol-2(5H)-one
4-benzoyl-3-hydroxy-5-(3-phenoxyphenyl)-1-(pyridin-2-yl)-2,5-dihydro-1H-pyrrol-2-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 326.4±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 126.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 38.08
    ACD/KOC (pH 5.5): 237.57
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.15
    Polar Surface Area: 80 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 331.7±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-018  (Modified Grain method)
    Subcooled liquid VP: 1.33E-015 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):  0.1019
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4933 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 :   8.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.918E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -15.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1433
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0631  (months      )
   Biowin4 (Primary Survey Model) :   3.5815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0833
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4201
 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):  1.77E-013 Pa (1.33E-015 mm Hg)
  Log Koa (Koawin est  ): 20.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+007 
       Octanol/air (Koa) model:  5.6E+007 
   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 =  39.4330 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.255 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    :  2.207E+004
      Log Koc:  4.344 

 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 = 2.224 (BCF = 167.5)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+014  hours   (6.209E+012 days)
    Half-Life from Model Lake : 1.626E+015  hours   (6.774E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0303          5.13         1000       
   Water     7.43            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  17.8            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement