5-Amino-N-[2-(1H-indol-3-yl)ethyl]-7-thia-1,9-diazatetracyclo[9.2.2.0^2,10.0^4,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-015  (Modified Grain method)
    Subcooled liquid VP: 2.45E-012 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):  14.78
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -20.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.3176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9171  (months      )
   Biowin4 (Primary Survey Model) :   3.1375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3226
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7164
 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):  3.27E-010 Pa (2.45E-012 mm Hg)
  Log Koa (Koawin est  ): 23.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+003 
       Octanol/air (Koa) model:  6.17E+010 
   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 = 351.7207 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.896 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   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    :  6.071E+006
      Log Koc:  6.783 

 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 = 1.290 (BCF = 19.5)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.233E+019  hours   (1.347E+018 days)
    Half-Life from Model Lake : 3.527E+020  hours   (1.47E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.56e-010       0.694        1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr