ethyl 5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-2H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-013  (Modified Grain method)
    Subcooled liquid VP: 2.21E-010 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):  0.5112
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.736E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -16.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3150
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2219  (months      )
   Biowin4 (Primary Survey Model) :   3.8086  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0488
 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):  2.95E-008 Pa (2.21E-010 mm Hg)
  Log Koa (Koawin est  ): 21.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  2.87E+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 =  91.5356 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  9.742E+004
      Log Koc:  4.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.489 (BCF = 308.5)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.242E+015  hours   (1.768E+014 days)
    Half-Life from Model Lake : 4.628E+016  hours   (1.928E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       9.06e-009       1.17         1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr