(2E)-3-(2-Chlorophenyl)-N-(5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acrylamide

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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-016  (Modified Grain method)
    Subcooled liquid VP: 2.85E-013 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):  0.005091
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -16.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8163
   Biowin2 (Non-Linear Model)     :   0.7038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9837  (months      )
   Biowin4 (Primary Survey Model) :   3.2456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3639
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2762
 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):  3.8E-011 Pa (2.85E-013 mm Hg)
  Log Koa (Koawin est  ): 23.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E+004 
       Octanol/air (Koa) model:  3.27E+010 
   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 =  35.2344 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.8944 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.387 Hrs (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 =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.785E+007
      Log Koc:  7.445 

 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 = 4.218 (BCF = 1.651e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.766E+015  hours   (1.152E+014 days)
    Half-Life from Model Lake : 3.017E+016  hours   (1.257E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       7.63e-006       5.7          1000       
   Water     1.71            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 5.74e+003 hr