Thiophene-2-carboxylic acid ethyl-(4-phenyl-thiazol-2-yl)-amide

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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  0.4705
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9361
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0272
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4261
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3438 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9878
      Log Koc:  3.995 

 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 = 3.206 (BCF = 1606)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+009  hours   (4.387E+007 days)
    Half-Life from Model Lake : 1.149E+010  hours   (4.786E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       6.97e-005       14.8         1000       
   Water     7.79            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr