Try beta.chemspider
3-(2-Methoxy-5-methylphenyl)-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
Cc1ccc(c(c1)n2c(=O)c3c(c(sc3[nH]c2=S)C)C)OC
InChI=1S/C16H16N2O2S2/c1-8-5-6-12(20-4)11(7-8)18-15(19)13-9(2)10(3)22-14(13)17-16(18)21/h5-7H,1-4H3,(H,17,21)
HYTAQZHKNYTCGR-UHFFFAOYSA-N
CSID:1787652, http://www.chemspider.com/Chemical-Structure.1787652.html (accessed 15:55, Jul 5, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.57 (Adapted Stein & Brown method) Melting Pt (deg C): 228.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-011 (Modified Grain method) Subcooled liquid VP: 3.62E-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): 3.572 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.878E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -6.487 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1962 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2231 (months ) Biowin4 (Primary Survey Model) : 3.7876 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2390 Biowin6 (MITI Non-Linear Model): 0.0373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0184 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): 4.83E-007 Pa (3.62E-009 mm Hg) Log Koa (Koawin est ): 10.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22 Octanol/air (Koa) model: 0.00627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.1114 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 345.8 Log Koc: 2.539 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 = 2.316 (BCF = 206.9) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 7.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.339E+005 hours (5581 days) Half-Life from Model Lake : 1.461E+006 hours (6.089E+004 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.0249 0.924 1000 Water 13.3 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 3.28 1.3e+004 0 Persistence Time: 1.7e+003 hr
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