3-(3-Hydroxyphenyl)-2-[(E)-2-(3-nitrophenyl)vinyl]-4(3H)-quinazolinone

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

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-014  (Modified Grain method)
    Subcooled liquid VP: 9.26E-012 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):  0.2558
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.551E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -14.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5850
   Biowin2 (Non-Linear Model)     :   0.2022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3201
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1573
 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):  1.23E-009 Pa (9.26E-012 mm Hg)
  Log Koa (Koawin est  ): 19.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+003 
       Octanol/air (Koa) model:  1.66E+007 
   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 = 256.5400 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.1400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   30.019 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.155 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.227E+005
      Log Koc:  5.348 

 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 = 3.230 (BCF = 1697)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.532E+013  hours   (1.055E+012 days)
    Half-Life from Model Lake : 2.762E+014  hours   (1.151E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       2.85e-005       0.964        1000       
   Water     5.76            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.63e+003 hr