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7-Benzyl-2-hydroxy-9-(trifluoromethyl)pyrido[2',3':4,5]thieno[2,3-b]pyridin-4(1H)-one
c1ccc(cc1)Cc2cc(c3c4c(c(=O)cc([nH]4)O)sc3n2)C(F)(F)F
InChI=1S/C18H11F3N2O2S/c19-18(20,21)11-7-10(6-9-4-2-1-3-5-9)22-17-14(11)15-16(26-17)12(24)8-13(25)23-15/h1-5,7-8H,6H2,(H2,23,24,25)
CFSYFEQTDIPZDN-UHFFFAOYSA-N
CSID:1091736, http://www.chemspider.com/Chemical-Structure.1091736.html (accessed 11:26, May 13, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.49 (Adapted Stein & Brown method) Melting Pt (deg C): 224.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-013 (Modified Grain method) Subcooled liquid VP: 3.31E-011 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): 3.638 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8222 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 : 8.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.335E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -13.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1625 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8042 (months ) Biowin4 (Primary Survey Model) : 2.9656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2344 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2506 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): 4.41E-009 Pa (3.31E-011 mm Hg) Log Koa (Koawin est ): 17.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 680 Octanol/air (Koa) model: 2.75E+004 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 = 24.3407 E-12 cm3/molecule-sec Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.273 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.931E+004 Log Koc: 4.286 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 = 1.229 (BCF = 16.94) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 8.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.31E+012 hours (5.459E+010 days) Half-Life from Model Lake : 1.429E+013 hours (5.955E+011 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.000164 9.88 1000 Water 9.03 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1 1.3e+004 0 Persistence Time: 2.85e+003 hr
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