1-Methyl-4-(1-pyrrolidinyl)-6-thioxo-1,6-dihydro-5-pyrimidinecarbonitrile

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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-007  (Modified Grain method)
    Subcooled liquid VP: 7.7E-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):  1.771e+004
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3093e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -7.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9546
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3268
 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):  0.00103 Pa (7.7E-006 mm Hg)
  Log Koa (Koawin est  ): 5.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  2.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0955 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  1.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.1271 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.6
      Log Koc:  2.028 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+006  hours   (4.537E+004 days)
    Half-Life from Model Lake : 1.188E+007  hours   (4.95E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0119          2.39         1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 935 hr