9-Methyl-8-(methylsulfanyl)-3,9-dihydro-1H-purine-2,6-dione
O=C2c1nc(SC)n(c1NC(=O)N2)C CopyCopied
InChI=1S/C7H8N4O2S/c1-11-4-3(8-7(11)14-2)5(12)10-6(13)9-4/h1-2H3,(H2,9,10,12,13) CopyCopied
LFMVZURNICHXPZ-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
40848-30-4 [RN]
5350-24-3 [RN]
NSC24132 [DBID]
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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.34 (Adapted Stein & Brown method) Melting Pt (deg C): 195.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-009 (Modified Grain method) Subcooled liquid VP: 2.42E-007 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): 1.872e+004 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.920E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -12.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6460 Biowin2 (Non-Linear Model) : 0.4952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7279 (weeks-months) Biowin4 (Primary Survey Model) : 3.5401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0786 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6769 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): 3.23E-005 Pa (2.42E-007 mm Hg) Log Koa (Koawin est ): 13.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.093 Octanol/air (Koa) model: 3.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.771 Mackay model : 0.881 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1968 E-12 cm3/molecule-sec Half-Life = 4.869 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 58.427 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.47 Log Koc: 1.562 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: 0.35 (estimated) Volatilization from Water: Henry LC: 3.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+011 hours (1.045E+010 days) Half-Life from Model Lake : 2.735E+012 hours (1.14E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.69e-007 117 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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