Propyl 2-{[(2E)-3-(4-nitrophenyl)-2-propenoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.02024
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -12.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7389
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0499  (months      )
   Biowin4 (Primary Survey Model) :   3.4387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8140
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 18.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  5.65E+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 = 228.0179 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 230.6779 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.556 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    :  3.416E+004
      Log Koc:  4.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.538 (BCF = 3448)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.548E+011  hours   (1.478E+010 days)
    Half-Life from Model Lake :  3.87E+012  hours   (1.613E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000138        1.08         1000       
   Water     4.06            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 4.28e+003 hr