[3-Amino-6-cyclopropyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl](6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methanone

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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-013  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.4887
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.323E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -16.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3494
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6695
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 20.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  1.7E+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 = 119.8919 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.737E+006
      Log Koc:  6.240 

 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 = 2.284 (BCF = 192.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.774E+015  hours   (1.989E+014 days)
    Half-Life from Model Lake : 5.208E+016  hours   (2.17E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       5.3e-009        2.14         1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 8.01e+003 hr