Try beta.chemspider
7-(4-Acetyl-1-piperazinyl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CCn1cc(c(=O)c2c1cc(c(c2)F)N3CCN(CC3)C(=O)C)C(=O)O
InChI=1S/C18H20FN3O4/c1-3-20-10-13(18(25)26)17(24)12-8-14(19)16(9-15(12)20)22-6-4-21(5-7-22)11(2)23/h8-10H,3-7H2,1-2H3,(H,25,26)
HBULVPCEMFKAOE-UHFFFAOYSA-N
CSID:137610, http://www.chemspider.com/Chemical-Structure.137610.html (accessed 22:58, Apr 26, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.87 (Adapted Stein & Brown method) Melting Pt (deg C): 223.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method) Subcooled liquid VP: 6.8E-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): 630.2 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8375.2 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 : 2.82E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.818E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -18.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3553 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7720 (months ) Biowin4 (Primary Survey Model) : 3.3326 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0621 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9642 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): 9.07E-007 Pa (6.8E-009 mm Hg) Log Koa (Koawin est ): 20.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31 Octanol/air (Koa) model: 2.56E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.6510 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.433 Min 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.21 Log Koc: 1.846 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: 1.08 (estimated) Volatilization from Water: Henry LC: 2.82E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.947E+017 hours (1.645E+016 days) Half-Life from Model Lake : 4.306E+018 hours (1.794E+017 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.69e-012 0.975 1000 Water 42.2 1.44e+003 1000 Soil 57.7 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
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