ChemSpider 2D Image | 5-(3-Bromo-5-ethoxy-4-hydroxybenzylidene)-1-(4-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H14BrClN2O5

5-(3-Bromo-5-ethoxy-4-hydroxybenzylidene)-1-(4-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H14BrClN2O5
  • Average mass465.682 Da
  • Monoisotopic mass463.977448 Da
  • ChemSpider ID5253184

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylene]-1-(4-chlorophenyl)- [ACD/Index Name]
5-(3-Brom-5-ethoxy-4-hydroxybenzyliden)-1-(4-chlorphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-(3-Bromo-5-ethoxy-4-hydroxybenzylidene)-1-(4-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(3-Bromo-5-éthoxy-4-hydroxybenzylidène)-1-(4-chlorophényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]

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: 1.680
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 334.27
ACD/KOC (pH 5.5): 2223.75
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 175.73
ACD/KOC (pH 7.4): 1169.04
Polar Surface Area: 96 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 282.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.22  (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):  2.322
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.175E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -18.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4808
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8257  (months      )
   Biowin4 (Primary Survey Model) :   2.9738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1356
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0071
 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  ): 21.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+007 
       Octanol/air (Koa) model:  4.15E+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 =  30.3454 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.230 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    :  5455
      Log Koc:  3.737 

 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 = 1.342 (BCF = 21.96)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.904E+016  hours   (2.46E+015 days)
    Half-Life from Model Lake : 6.441E+017  hours   (2.684E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000446        5.14         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.379           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement