3,7-Dimethyl-8-(octylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione C₁₅H₂₄N₄O₂S structure

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 609.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 263.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1E-013 (Modified Grain method)
 Subcooled liquid VP: 4.15E-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): 1.204
 log Kow used: 4.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.45E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.546E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.53 (KowWin est)
 Log Kaw used: -9.851 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.381
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7015
 Biowin2 (Non-Linear Model) : 0.5610
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7805 (weeks )
 Biowin4 (Primary Survey Model) : 3.6487 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0941
 Biowin6 (MITI Non-Linear Model): 0.0224
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4616
 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): 5.53E-009 Pa (4.15E-011 mm Hg)
 Log Koa (Koawin est ): 14.381
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 542 
 Octanol/air (Koa) model: 59 
 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 = 55.0357 E-12 cm3/molecule-sec
 Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.332 Hrs
 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 : 177.3
 Log Koc: 2.249 

 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 = 1.784 (BCF = 60.87)
 log Kow used: 4.53 (estimated)

 Volatilization from Water:
 Henry LC: 3.45E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.057E+008 hours (1.274E+007 days)
 Half-Life from Model Lake : 3.335E+009 hours (1.389E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 57.60 percent
 Total biodegradation: 0.53 percent
 Total sludge adsorption: 57.07 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 0.278 4.66 1000 
 Water 19.5 360 1000 
 Soil 72.2 720 1000 
 Sediment 7.97 3.24e+003 0 
 Persistence Time: 579 hr