ChemSpider 2D Image | (5E)-1-(4-Bromo-3-methylphenyl)-5-(5-chloro-2-hydroxy-3-methoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H14BrClN2O5

(5E)-1-(4-Bromo-3-methylphenyl)-5-(5-chloro-2-hydroxy-3-methoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H14BrClN2O5
  • Average mass465.682 Da
  • Monoisotopic mass463.977448 Da
  • ChemSpider ID4504475

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(4-Brom-3-methylphenyl)-5-(5-chlor-2-hydroxy-3-methoxybenzyliden)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-(4-Bromo-3-methylphenyl)-5-(5-chloro-2-hydroxy-3-methoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(4-Bromo-3-méthylphényl)-5-(5-chloro-2-hydroxy-3-méthoxybenzylidène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-bromo-3-methylphenyl)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]-, (5E)- [ACD/Index Name]
(5E)-1-(4-BROMO-3-METHYLPHENYL)-5-[(5-CHLORO-2-HYDROXY-3-METHOXYPHENYL)METHYLIDENE]-1,3-DIAZINANE-2,4,6-TRIONE
1-(4-Bromo-3-methylphenyl)-5-(5-chloro-2-hydroxy-3-methoxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
6063-89-4 [RN]
CID 5347394
Dimethylaluminum i-propoxide
MFCD07369026

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

BIM-0043426.P001 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 804.57
ACD/KOC (pH 5.5): 4128.40
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 159.93
ACD/KOC (pH 7.4): 820.62
Polar Surface Area: 96 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 281.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-019  (Modified Grain method)
    Subcooled liquid VP: 5.6E-016 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):  2.079
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.897E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -18.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5355
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7509  (months      )
   Biowin4 (Primary Survey Model) :   2.9053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1517
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3095
 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):  7.47E-014 Pa (5.6E-016 mm Hg)
  Log Koa (Koawin est  ): 21.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+007 
       Octanol/air (Koa) model:  5.73E+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 =  31.8322 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.032 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  4890
      Log Koc:  3.689 

 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 = 1.385 (BCF = 24.26)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.098E+016  hours   (2.958E+015 days)
    Half-Life from Model Lake : 7.743E+017  hours   (3.226E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000369        4.99         1000       
   Water     9.85            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.431           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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