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Ethyl 4-[(4-acetamidophenyl)amino]-7-(trifluoromethyl)-3-quinolinecarboxylate
CCOC(=O)c1cnc2cc(ccc2c1Nc3ccc(cc3)NC(=O)C)C(F)(F)F
InChI=1S/C21H18F3N3O3/c1-3-30-20(29)17-11-25-18-10-13(21(22,23)24)4-9-16(18)19(17)27-15-7-5-14(6-8-15)26-12(2)28/h4-11H,3H2,1-2H3,(H,25,27)(H,26,28)
YYFCEGZHJIDDQT-UHFFFAOYSA-N
CSID:6032996, http://www.chemspider.com/Chemical-Structure.6032996.html (accessed 09:18, Jun 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.51 (Adapted Stein & Brown method) Melting Pt (deg C): 237.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-012 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.08816 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.012E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -15.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1790 Biowin2 (Non-Linear Model) : 0.0236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7149 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0488 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7344 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): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 20.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 8.17E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.4973 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.856E+005 Log Koc: 5.269 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.297 (BCF = 1980) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.049E+014 hours (4.372E+012 days) Half-Life from Model Lake : 1.145E+015 hours (4.769E+013 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 1.73e-008 3.04 1000 Water 2.56 4.32e+003 1000 Soil 78.6 8.64e+003 1000 Sediment 18.8 3.89e+004 0 Persistence Time: 1e+004 hr
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