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7-Methylthieno[3,2-d]pyrimidine-4(1H)-thione
Cc1csc2c1[nH]cnc2=S
InChI=1S/C7H6N2S2/c1-4-2-11-6-5(4)8-3-9-7(6)10/h2-3H,1H3,(H,8,9,10)
MGFOESNBBRBCNM-UHFFFAOYSA-N
CSID:2086914, http://www.chemspider.com/Chemical-Structure.2086914.html (accessed 06:25, Jun 13, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.54 (Adapted Stein & Brown method) Melting Pt (deg C): 168.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-008 (Modified Grain method) Subcooled liquid VP: 1.98E-006 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): 179.2 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 571.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.632E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -5.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4817 Biowin2 (Non-Linear Model) : 0.2871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5866 (weeks-months) Biowin4 (Primary Survey Model) : 3.4079 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0744 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1305 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): 0.000264 Pa (1.98E-006 mm Hg) Log Koa (Koawin est ): 8.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 0.000123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.291 Mackay model : 0.476 Octanol/air (Koa) model: 0.00975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0762 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.914 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.14 Log Koc: 1.434 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 = 1.533 (BCF = 34.11) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 3.88E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.037E+004 hours (848.9 days) Half-Life from Model Lake : 2.224E+005 hours (9265 days) Removal In Wastewater Treatment: Total removal: 4.93 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.118 3.83 1000 Water 17.9 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.327 8.1e+003 0 Persistence Time: 1.17e+003 hr
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