9-(Tetrahydro-2-furanyl)-3,9-dihydro-6H-purine-6-thione
c1[nH]c2c(c(=S)n1)ncn2C3CCCO3
InChI=1S/C9H10N4OS/c15-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-14-6/h4-6H,1-3H2,(H,10,11,15)
DXIBRFHEZZOPFH-UHFFFAOYSA-N
CSID:2272333, http://www.chemspider.com/Chemical-Structure.2272333.html (accessed 08:53, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.33 (Adapted Stein & Brown method) Melting Pt (deg C): 217.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-010 (Modified Grain method) Subcooled liquid VP: 1.5E-008 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): 1125 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.458E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -10.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0606 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5644 (weeks-months) Biowin4 (Primary Survey Model) : 3.4089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0130 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0756 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-006 Pa (1.5E-008 mm Hg) Log Koa (Koawin est ): 12.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5 Octanol/air (Koa) model: 0.293 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.0763 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.210 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.629 (BCF = 4.252) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.935E+008 hours (3.306E+007 days) Half-Life from Model Lake : 8.657E+009 hours (3.607E+008 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00099 2.42 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.28e+003 hr
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