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4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,2-dihydro-3-quinolinecarboxamide
Cn1c2cccc(c2c(c(c1=O)C(=O)N(C)c3ccc(cc3)C(F)(F)F)O)OC
InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
ONDYALNGTUAJDX-UHFFFAOYSA-N
CSID:11444963, http://www.chemspider.com/Chemical-Structure.11444963.html (accessed 07:01, Apr 24, 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) = 2.43 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): 2.31E-014 (Modified Grain method) Subcooled liquid VP: 4.5E-012 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): 23.47 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.263E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -12.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7446 Biowin2 (Non-Linear Model) : 0.5787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7816 (months ) Biowin4 (Primary Survey Model) : 3.6045 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2237 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8956 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): 6E-010 Pa (4.5E-012 mm Hg) Log Koa (Koawin est ): 15.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5E+003 Octanol/air (Koa) model: 467 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 = 146.7975 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 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 : 1073 Log Koc: 3.030 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 = 1.172 (BCF = 14.85) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 3.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.411E+011 hours (1.421E+010 days) Half-Life from Model Lake : 3.721E+012 hours (1.55E+011 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 0.00564 1.54 1000 Water 16.2 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2.14e+003 hr
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