8-Benzyl-5-(4-ethyl-1-piperazinyl)-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidine

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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-013  (Modified Grain method)
    Subcooled liquid VP: 9.83E-011 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):  2.476
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4171e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.651E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -18.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1076
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2931  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8127
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4376
 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):  1.31E-008 Pa (9.83E-011 mm Hg)
  Log Koa (Koawin est  ): 21.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  229 
       Octanol/air (Koa) model:  1.01E+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 = 417.6399 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.440 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.288E+006
      Log Koc:  6.798 

 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 = 1.802 (BCF = 63.35)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+017  hours   (4.798E+015 days)
    Half-Life from Model Lake : 1.256E+018  hours   (5.234E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       3.21e-010       0.615        1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr