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1-Methyl-3-propyl-6,7-dihydro[1,3]thiazolo[2,3-f]purine-2,4(1H,3H)-dione
CCCn1c(=O)c2c(nc3n2CCS3)n(c1=O)C
InChI=1S/C11H14N4O2S/c1-3-4-15-9(16)7-8(13(2)11(15)17)12-10-14(7)5-6-18-10/h3-6H2,1-2H3
JBLUVYUFRYETBM-UHFFFAOYSA-N
CSID:734416, http://www.chemspider.com/Chemical-Structure.734416.html (accessed 05:10, Jun 1, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.98 (Adapted Stein & Brown method) Melting Pt (deg C): 213.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-010 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 269.6 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.925E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -10.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6208 Biowin2 (Non-Linear Model) : 0.3158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6106 (weeks-months) Biowin4 (Primary Survey Model) : 3.4635 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0589 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4889 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): 3.08E-006 Pa (2.31E-008 mm Hg) Log Koa (Koawin est ): 12.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.974 Octanol/air (Koa) model: 1.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0540 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.84 Log Koc: 1.109 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 = 0.970 (BCF = 9.327) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 8.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.178E+009 hours (4.909E+007 days) Half-Life from Model Lake : 1.285E+010 hours (5.355E+008 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.000404 5.13 1000 Water 20.2 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.0969 8.1e+003 0 Persistence Time: 1.5e+003 hr
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