ChemSpider 2D Image | 5-{3-Bromo-4-[(2-chlorobenzyl)oxy]-5-methoxybenzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H14BrClN2O5

5-{3-Bromo-4-[(2-chlorobenzyl)oxy]-5-methoxybenzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H14BrClN2O5
  • Average mass465.682 Da
  • Monoisotopic mass463.977448 Da
  • ChemSpider ID1688452

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylene]- [ACD/Index Name]
5-{3-Brom-4-[(2-chlorbenzyl)oxy]-5-methoxybenzyliden}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-{3-Bromo-4-[(2-chlorobenzyl)oxy]-5-methoxybenzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-{3-Bromo-4-[(2-chlorobenzyl)oxy]-5-méthoxybenzylidène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[[3-BROMO-4-[(2-CHLOROPHENYL)METHOXY]-5-METHOXYPHENYL]METHYLIDENE]-1,3-DIAZINANE-2,4,6-TRIONE
5-{3-bromo-4-[(2-chlorobenzyl)oxy]-5-methoxybenzylidene}pyrimidine-2,4,6(1H,3H,5H)-trione

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

ChemDiv1_006786 [DBID]
ZINC02916057 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 162.96
ACD/KOC (pH 5.5): 1318.26
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 40.38
ACD/KOC (pH 7.4): 326.68
Polar Surface Area: 94 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 292.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-018  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  0.8558
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -17.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4969
   Biowin2 (Non-Linear Model)     :   0.0573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7112  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1097
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0568
 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):  1.06E-012 Pa (7.95E-015 mm Hg)
  Log Koa (Koawin est  ): 20.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+006 
       Octanol/air (Koa) model:  2E+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 =  31.8521 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.030 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    :  8113
      Log Koc:  3.909 

 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 = 2.133 (BCF = 135.7)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.774E+015  hours   (3.656E+014 days)
    Half-Life from Model Lake : 9.572E+016  hours   (3.988E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       7.71e-005       4.99         1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.802           3.89e+004    0          
     Persistence Time: 7.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement