Ethyl 4-{[3,5-bis(trifluoromethyl)phenyl]amino}-2-(methylsulfanyl)-5-pyrimidinecarboxylate

Data supplied by datasources and users.

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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-008  (Modified Grain method)
    Subcooled liquid VP: 3.41E-006 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):  0.02686
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -7.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5554
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2385  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1799
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2152
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  7.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1309 E-12 cm3/molecule-sec
      Half-Life =     1.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.876E+004
      Log Koc:  4.459 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.717 (BCF = 5215)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.896E+006  hours   (1.207E+005 days)
    Half-Life from Model Lake : 3.159E+007  hours   (1.316E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000614        41.9         1000       
   Water     1.55            4.32e+003    1000       
   Soil      65.3            8.64e+003    1000       
   Sediment  33.1            3.89e+004    0          
     Persistence Time: 1.2e+004 hr