2-[(E)-2-(1-Benzyl-1H-indol-3-yl)vinyl]-5-nitropyrimidine-4,6-diol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-021  (Modified Grain method)
    Subcooled liquid VP: 1.5E-017 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):  0.4665
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0816 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.391E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -17.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0596
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1167
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4895
 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):  2E-015 Pa (1.5E-017 mm Hg)
  Log Koa (Koawin est  ): 21.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+009 
       Octanol/air (Koa) model:  1.05E+009 
   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 = 217.3531 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.9531 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.067500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.117500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.074 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.989 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.561E+004
      Log Koc:  4.817 

 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 = 2.455 (BCF = 284.9)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+016  hours   (6.696E+014 days)
    Half-Life from Model Lake : 1.753E+017  hours   (7.305E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0284          1.13         1000       
   Water     14.3            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.34e+003 hr