1-[4-(Dimethylamino)benzyl]-1-[3-(1H-imidazol-1-yl)propyl]-3-octylthiourea

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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-012  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.1822
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6563
   Biowin2 (Non-Linear Model)     :   0.3142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2390  (months      )
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0271
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7785
 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):  7.93E-008 Pa (5.95E-010 mm Hg)
  Log Koa (Koawin est  ): 14.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.8 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.5271 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.673 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.344E+004
      Log Koc:  4.921 

 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 = 2.852 (BCF = 711.1)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.059E+007  hours   (1.691E+006 days)
    Half-Life from Model Lake : 4.428E+008  hours   (1.845E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00837         0.689        1000       
   Water     3.3             1.44e+003    1000       
   Soil      39.5            2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 3.69e+003 hr