(2E)-N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2-butenamide

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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  2114
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -9.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2141
   Biowin6 (MITI Non-Linear Model):   0.0903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1989
 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):  0.000912 Pa (6.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.0618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8506 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.5106 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.617 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.031 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.42
      Log Koc:  1.596 

 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 = 0.434 (BCF = 2.716)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+008  hours   (1.236E+007 days)
    Half-Life from Model Lake : 3.235E+009  hours   (1.348E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.82e-005       9.12         1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr