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3-(4-Methoxyphenyl)-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
COc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SC)CCCC4
InChI=1S/C18H18N2O2S2/c1-22-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)23-2/h7-10H,3-6H2,1-2H3
BIMGRIKMGGFPIT-UHFFFAOYSA-N
CSID:911845, http://www.chemspider.com/Chemical-Structure.911845.html (accessed 06:03, Jul 9, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.40 (Adapted Stein & Brown method) Melting Pt (deg C): 221.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-011 (Modified Grain method) Subcooled liquid VP: 9.37E-009 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): 0.1007 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.508E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -10.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0283 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1450 (months ) Biowin4 (Primary Survey Model) : 3.4760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0707 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5782 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): 1.25E-006 Pa (9.37E-009 mm Hg) Log Koa (Koawin est ): 16.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4 Octanol/air (Koa) model: 3.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5192 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.297E+004 Log Koc: 4.113 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 = 3.572 (BCF = 3730) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 6.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.814E+009 hours (7.56E+007 days) Half-Life from Model Lake : 1.979E+010 hours (8.247E+008 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.000263 7.03 1000 Water 3.85 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 36.3 1.3e+004 0 Persistence Time: 4.38e+003 hr
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