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3-Allyl-2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Cc1c(sc2c1c(=O)[nH]c(n2)CSc3nc4c(c5c(s4)CC(CC5)C)c(=O)n3CC=C)C
InChI=1S/C23H24N4O2S3/c1-5-8-27-22(29)18-14-7-6-11(2)9-15(14)32-21(18)26-23(27)30-10-16-24-19(28)17-12(3)13(4)31-20(17)25-16/h5,11H,1,6-10H2,2-4H3,(H,24,25,28)
OAUJIDBEINZNSE-UHFFFAOYSA-N
CSID:3221136, http://www.chemspider.com/Chemical-Structure.3221136.html (accessed 00:15, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 782.31 (Adapted Stein & Brown method) Melting Pt (deg C): 344.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-019 (Modified Grain method) Subcooled liquid VP: 9.94E-016 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): 0.003736 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.892E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -12.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0465 Biowin2 (Non-Linear Model) : 0.9348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8700 (months ) Biowin4 (Primary Survey Model) : 3.4223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2041 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6120 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): 1.33E-013 Pa (9.94E-016 mm Hg) Log Koa (Koawin est ): 18.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E+007 Octanol/air (Koa) model: 1.6E+006 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 = 200.7116 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.768750 E-17 cm3/molecule-sec Half-Life = 0.131 Days (at 7E11 mol/cm3) Half-Life = 3.137 Hrs 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 : 1.712E+006 Log Koc: 6.233 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 = 4.152 (BCF = 1.418e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 7.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.723E+011 hours (7.18E+009 days) Half-Life from Model Lake : 1.88E+012 hours (7.833E+010 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.00993 0.909 1000 Water 2.25 1.44e+003 1000 Soil 34.2 2.88e+003 1000 Sediment 63.5 1.3e+004 0 Persistence Time: 4.18e+003 hr
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