ChemSpider 2D Image | 4-Benzoyl-5-(3-bromophenyl)-3-hydroxy-1-(2-pyrimidinyl)-1,5-dihydro-2H-pyrrol-2-one | C21H14BrN3O3

4-Benzoyl-5-(3-bromophenyl)-3-hydroxy-1-(2-pyrimidinyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H14BrN3O3
  • Average mass436.258 Da
  • Monoisotopic mass435.021851 Da
  • ChemSpider ID12273626

More details:

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

2H-Pyrrol-2-one, 4-benzoyl-5-(3-bromophenyl)-1,5-dihydro-3-hydroxy-1-(2-pyrimidinyl)- [ACD/Index Name]
4-Benzoyl-5-(3-bromophenyl)-3-hydroxy-1-(2-pyrimidinyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Benzoyl-5-(3-bromophényl)-3-hydroxy-1-(2-pyrimidinyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Benzoyl-5-(3-bromophenyl)-3-hydroxy-1-(pyrimidin-2-yl)-1,5-dihydro-2H-pyrrol-2-one
4-Benzoyl-5-(3-bromphenyl)-3-hydroxy-1-(2-pyrimidinyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
369402-55-1 [RN]
4-benzoyl-5-(3-bromophenyl)-3-hydroxy-1-(pyrimidin-2-yl)-1H-pyrrol-2(5H)-one
4-benzoyl-5-(3-bromophenyl)-3-hydroxy-1-(pyrimidin-2-yl)-2,5-dihydro-1H-pyrrol-2-one
5-(3-bromophenyl)-3-hydroxy-4-(phenylcarbonyl)-1-(pyrimidin-2-yl)-1,5-dihydro-2H-pyrrol-2-one
5-(3-bromophenyl)-3-hydroxy-4-(phenylcarbonyl)-1-pyrimidin-2-yl-3-pyrrolin-2-one

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 602.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 318.1±34.3 °C
    Index of Refraction: 1.710
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 7.07
    ACD/KOC (pH 5.5): 71.46
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.23
    Polar Surface Area: 83 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 75.0±3.0 dyne/cm
    Molar Volume: 270.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-016  (Modified Grain method)
    Subcooled liquid VP: 1.08E-013 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):  6.596
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.093 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 :   2.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9333
   Biowin2 (Non-Linear Model)     :   0.5722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2044  (months      )
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8848
 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):  1.44E-011 Pa (1.08E-013 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+005 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8597 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.163 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    :  249.6
      Log Koc:  2.397 

 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 = 0.660 (BCF = 4.575)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.484E+009  hours   (2.285E+008 days)
    Half-Life from Model Lake : 5.982E+010  hours   (2.493E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.141           7.24         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.275           1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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