ChemSpider 2D Image | (4E)-5-(4-Bromophenyl)-4-[(4-chlorophenyl)(hydroxy)methylene]-1-(5-methyl-1,2-oxazol-3-yl)-2,3-pyrrolidinedione | C21H14BrClN2O4

(4E)-5-(4-Bromophenyl)-4-[(4-chlorophenyl)(hydroxy)methylene]-1-(5-methyl-1,2-oxazol-3-yl)-2,3-pyrrolidinedione

  • Molecular FormulaC21H14BrClN2O4
  • Average mass473.704 Da
  • Monoisotopic mass471.982544 Da
  • ChemSpider ID21351691

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5-(4-Bromophenyl)-4-[(4-chlorophenyl)(hydroxy)methylene]-1-(5-methyl-1,2-oxazol-3-yl)-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-5-(4-Bromophényl)-4-[(4-chlorophényl)(hydroxy)méthylène]-1-(5-méthyl-1,2-oxazol-3-yl)-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-5-(4-Bromophenyl)-4-[(4-chlorophenyl)(hydroxy)methylene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
(4E)-5-(4-Bromphenyl)-4-[(4-chlorphenyl)(hydroxy)methylen]-1-(5-methyl-1,2-oxazol-3-yl)-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 5-(4-bromophenyl)-4-[(4-chlorophenyl)hydroxymethylene]-1-(5-methyl-3-isoxazolyl)-, (4E)- [ACD/Index Name]
(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)(hydroxy)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
5-(4-Bromo-phenyl)-4-[(4-chloro-phenyl)-hydroxy-methylene]-1-(5-methyl-isoxazol-3-yl)-pyrrolidine-2,3-dione

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 655.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 350.2±34.3 °C
    Index of Refraction: 1.681
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 29.72
    ACD/KOC (pH 5.5): 199.71
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.44
    Polar Surface Area: 84 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 290.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-017  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.3477
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -16.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6528
   Biowin2 (Non-Linear Model)     :   0.0463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8406  (months      )
   Biowin4 (Primary Survey Model) :   3.1118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1308
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1989
 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):  5.35E-012 Pa (4.01E-014 mm Hg)
  Log Koa (Koawin est  ): 20.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+005 
       Octanol/air (Koa) model:  1.45E+008 
   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 = 197.9131 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 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    :  1493
      Log Koc:  3.174 

 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 = 2.439 (BCF = 274.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+015  hours   (1.068E+014 days)
    Half-Life from Model Lake : 2.797E+016  hours   (1.165E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       9.45e-005       0.789        1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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