Try beta.chemspider
6-Ethyl-2-(methylsulfanyl)thieno[2,3-d]pyrimidin-4(1H)-one
CCc1cc2c(=O)[nH]c(nc2s1)SC
InChI=1S/C9H10N2OS2/c1-3-5-4-6-7(12)10-9(13-2)11-8(6)14-5/h4H,3H2,1-2H3,(H,10,11,12)
UMSFICIFOLLTRV-UHFFFAOYSA-N
CSID:18350002, http://www.chemspider.com/Chemical-Structure.18350002.html (accessed 15:04, May 10, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.67 (Adapted Stein & Brown method) Melting Pt (deg C): 204.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 7.95E-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): 124.9 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6014.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.432E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -9.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9046 Biowin2 (Non-Linear Model) : 0.9554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5700 (weeks-months) Biowin4 (Primary Survey Model) : 3.6581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1188 Biowin6 (MITI Non-Linear Model): 0.0436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1082 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): 1.06E-005 Pa (7.95E-008 mm Hg) Log Koa (Koawin est ): 12.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.283 Octanol/air (Koa) model: 1.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.911 Mackay model : 0.958 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3115 E-12 cm3/molecule-sec Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 764.6 Log Koc: 2.883 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 = 1.470 (BCF = 29.5) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 3.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.841E+008 hours (1.184E+007 days) Half-Life from Model Lake : 3.1E+009 hours (1.291E+008 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000387 12.6 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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