Try beta.chemspider
7-Amino-1-(5-amino-2,4-difluorophenyl)-6-fluoro-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
Cc1c(c(cc2c1n(cc(c2=O)C(=O)O)c3cc(c(cc3F)F)N)F)N
InChI=1S/C17H12F3N3O3/c1-6-14(22)11(20)2-7-15(6)23(5-8(16(7)24)17(25)26)13-4-12(21)9(18)3-10(13)19/h2-5H,21-22H2,1H3,(H,25,26)
ODKHMADULYCXOQ-UHFFFAOYSA-N
CSID:424456, http://www.chemspider.com/Chemical-Structure.424456.html (accessed 12:12, Apr 25, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.84 (Adapted Stein & Brown method) Melting Pt (deg C): 226.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-011 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 192.4 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.199E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -18.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.3940 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9181 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1540 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3455 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7311 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): 6.39E-007 Pa (4.79E-009 mm Hg) Log Koa (Koawin est ): 20.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7 Octanol/air (Koa) model: 5.51E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4445 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1487 Log Koc: 3.172 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: 2.13 (estimated) Volatilization from Water: Henry LC: 1.47E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.592E+016 hours (3.163E+015 days) Half-Life from Model Lake : 8.282E+017 hours (3.451E+016 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 1.65e-011 2.88 1000 Water 19.9 4.32e+003 1000 Soil 80 8.64e+003 1000 Sediment 0.096 3.89e+004 0 Persistence Time: 3.39e+003 hr
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