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3-(2-Methylphenyl)-2-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
Cc1ccccc1n2c(=O)c3c4c(sc3nc2SCc5ccc(cc5)C(C)(C)C)CCCCC4
InChI=1S/C29H32N2OS2/c1-19-10-8-9-12-23(19)31-27(32)25-22-11-6-5-7-13-24(22)34-26(25)30-28(31)33-18-20-14-16-21(17-15-20)29(2,3)4/h8-10,12,14-17H,5-7,11,13,18H2,1-4H3
SKXKQEUTMSNZQI-UHFFFAOYSA-N
CSID:3730817, http://www.chemspider.com/Chemical-Structure.3730817.html (accessed 06:31, 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) = 10.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.98 (Adapted Stein & Brown method) Melting Pt (deg C): 277.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-014 (Modified Grain method) Subcooled liquid VP: 7.43E-012 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): 1.917e-006 log Kow used: 10.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6573e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.126E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.12 (KowWin est) Log Kaw used: -9.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7051 Biowin2 (Non-Linear Model) : 0.2259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6283 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9890 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5470 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0509 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): 9.91E-010 Pa (7.43E-012 mm Hg) Log Koa (Koawin est ): 20.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E+003 Octanol/air (Koa) model: 2.51E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.7491 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.595E+007 Log Koc: 7.203 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 = 0.532 (BCF = 3.405) log Kow used: 10.12 (estimated) Volatilization from Water: Henry LC: 3.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.109E+008 hours (1.712E+007 days) Half-Life from Model Lake : 4.482E+009 hours (1.868E+008 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0155 4.78 1000 Water 0.713 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 57 3.89e+004 0 Persistence Time: 1.14e+004 hr
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