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2-Chloro-3-cyclohexyl-6-hydroxy-5-(3-phenoxyphenyl)thieno[2,3-b]pyridin-4(7H)-one
C1CCC(CC1)C2=C(SC3=NC(=C(C(=C23)O)C4=CC(=CC=C4)OC5=CC=CC=C5)O)Cl
InChI=1S/C25H22ClNO3S/c26-23-19(15-8-3-1-4-9-15)21-22(28)20(24(29)27-25(21)31-23)16-10-7-13-18(14-16)30-17-11-5-2-6-12-17/h2,5-7,10-15H,1,3-4,8-9H2,(H2,27,28,29)
FCZVLCJHLGQCPR-UHFFFAOYSA-N
CSID:9743416, http://www.chemspider.com/Chemical-Structure.9743416.html (accessed 00:08, Jul 7, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.09 (Adapted Stein & Brown method) Melting Pt (deg C): 262.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-016 (Modified Grain method) Subcooled liquid VP: 8.78E-014 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): 0.0006156 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0046999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.130E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -13.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5960 Biowin2 (Non-Linear Model) : 0.1134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8831 (months ) Biowin4 (Primary Survey Model) : 3.0412 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1500 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2472 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): 1.17E-011 Pa (8.78E-014 mm Hg) Log Koa (Koawin est ): 19.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E+005 Octanol/air (Koa) model: 5.69E+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 = 42.7866 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.000 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.894E+004 Log Koc: 4.277 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 = 4.038 (BCF = 1.092e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.363E+011 hours (3.485E+010 days) Half-Life from Model Lake : 9.123E+012 hours (3.801E+011 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0245 4.11 1000 Water 2.35 1.44e+003 1000 Soil 41.4 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 4.56e+003 hr
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