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7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylate
[O-]C(=O)C=2C(=O)c1c(cc(Cl)c(F)c1)N(C=2)CC
InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)/p-1
WNNSMMJBBOPPOT-UHFFFAOYSA-M
CSID:5324386, http://www.chemspider.com/Chemical-Structure.5324386.html (accessed 00:08, Jul 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.19 (Adapted Stein & Brown method) Melting Pt (deg C): 164.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-007 (Modified Grain method) Subcooled liquid VP: 1.03E-005 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): 342.4 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 564.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.948E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -10.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4990 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0770 (months ) Biowin4 (Primary Survey Model) : 3.3822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2200 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1641 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): 0.00137 Pa (1.03E-005 mm Hg) Log Koa (Koawin est ): 13.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00218 Octanol/air (Koa) model: 6.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0731 Mackay model : 0.149 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4482 E-12 cm3/molecule-sec Half-Life = 0.580 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.957 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): 0.111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.39 Log Koc: 1.093 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 = 0.500 (BCF = 3.162) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 3.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.132E+009 hours (1.305E+008 days) Half-Life from Model Lake : 3.416E+010 hours (1.424E+009 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 1.95e-006 12.8 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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