5-(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-2-(methylsulfanyl)-1-phenyl-4(1H)-pyrimidinone

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-018  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  237.7
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1412 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -17.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2693
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7500  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3878
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8413
 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):  5.33E-013 Pa (4E-015 mm Hg)
  Log Koa (Koawin est  ): 18.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E+006 
       Octanol/air (Koa) model:  4.35E+005 
   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 =  82.2922 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1582
      Log Koc:  3.199 

 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 = 0.152 (BCF = 1.42)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.792E+015  hours   (2.83E+014 days)
    Half-Life from Model Lake :  7.41E+016  hours   (3.087E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00101         2.76         1000       
   Water     39.3            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr