ChemSpider 2D Image | (5E)-5-(3-Bromobenzylidene)-1-(4-bromo-3-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H12Br2N2O3

(5E)-5-(3-Bromobenzylidene)-1-(4-bromo-3-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H12Br2N2O3
  • Average mass464.108 Da
  • Monoisotopic mass461.921448 Da
  • ChemSpider ID1423918

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(3-Brombenzyliden)-1-(4-brom-3-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-5-(3-Bromobenzylidene)-1-(4-bromo-3-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-5-(3-Bromobenzylidène)-1-(4-bromo-3-méthylphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-bromo-3-methylphenyl)-5-[(3-bromophenyl)methylene]-, (5E)- [ACD/Index Name]
(5E)-1-(4-bromo-3-methylphenyl)-5-[(3-bromophenyl)methylidene]-1,3-diazinane-2,4,6-trione
(5E)-5-(3-bromobenzylidene)-1-(4-bromo-3-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
340301-50-0 [RN]
5-(3-Bromo-benzylidene)-1-(4-bromo-3-methyl-phenyl)-pyrimidine-2,4,6-trione
VNWUNGBWUAVBQF-NTEUORMPSA-N

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

AE-641/14714359 [DBID]
ZINC00726254 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 540.32
    ACD/KOC (pH 5.5): 3127.29
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 213.92
    ACD/KOC (pH 7.4): 1238.14
    Polar Surface Area: 66 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 263.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  0.3619
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053401 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.476E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -13.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3606
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8267  (months      )
   Biowin4 (Primary Survey Model) :   2.8026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2299
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2772
 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):  3.48E-011 Pa (2.61E-013 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E+004 
       Octanol/air (Koa) model:  5.19E+004 
   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 =  22.2258 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4070
      Log Koc:  3.610 

 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 = 2.479 (BCF = 301)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.085E+011  hours   (3.369E+010 days)
    Half-Life from Model Lake :  8.82E+012  hours   (3.675E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0376          6.14         1000       
   Water     9.45            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  3.89            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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