Try beta.chemspider
6-Fluoro-1-(2-fluoroethyl)-4-oxo-7-(1H-pyrrol-1-yl)-1,4-dihydro-3-quinolinecarboxylic acid
c1ccn(c1)c2cc3c(cc2F)c(=O)c(cn3CCF)C(=O)O
InChI=1S/C16H12F2N2O3/c17-3-6-20-9-11(16(22)23)15(21)10-7-12(18)14(8-13(10)20)19-4-1-2-5-19/h1-2,4-5,7-9H,3,6H2,(H,22,23)
ZCGCCNYXTFRUSZ-UHFFFAOYSA-N
CSID:114463, http://www.chemspider.com/Chemical-Structure.114463.html (accessed 18:31, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.53 (Adapted Stein & Brown method) Melting Pt (deg C): 194.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-009 (Modified Grain method) Subcooled liquid VP: 2.69E-007 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): 198.9 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.14 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 : 5.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.454E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -15.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3397 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1762 (months ) Biowin4 (Primary Survey Model) : 3.4773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1684 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0380 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): 3.59E-005 Pa (2.69E-007 mm Hg) Log Koa (Koawin est ): 18.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0836 Octanol/air (Koa) model: 3.21E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.9509 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.995 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 288.9 Log Koc: 2.461 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: 2.43 (estimated) Volatilization from Water: Henry LC: 5.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+014 hours (8.635E+012 days) Half-Life from Model Lake : 2.261E+015 hours (9.42E+013 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 1.57e-010 1.97 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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