Try beta.chemspider
7-(4-Acetyl-1-piperazinyl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CC(=O)N1CCN(CC1)c2cc3c(cc2F)c(=O)c(cn3C4CC4)C(=O)O
InChI=1S/C19H20FN3O4/c1-11(24)21-4-6-22(7-5-21)17-9-16-13(8-15(17)20)18(25)14(19(26)27)10-23(16)12-2-3-12/h8-10,12H,2-7H2,1H3,(H,26,27)
VIISGXFPKLOPRI-UHFFFAOYSA-N
CSID:2916755, http://www.chemspider.com/Chemical-Structure.2916755.html (accessed 15:50, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.45 (Adapted Stein & Brown method) Melting Pt (deg C): 230.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-011 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 292.1 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4029.9 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 : 1.65E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.213E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -19.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3611 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7454 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3153 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0284 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1112 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): 4.08E-007 Pa (3.06E-009 mm Hg) Log Koa (Koawin est ): 20.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35 Octanol/air (Koa) model: 8.93E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.4000 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.09 Log Koc: 1.433 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: 1.39 (estimated) Volatilization from Water: Henry LC: 1.65E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.857E+017 hours (2.857E+016 days) Half-Life from Model Lake : 7.48E+018 hours (3.117E+017 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.1e-012 1.01 1000 Water 40 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 0.0988 3.89e+004 0 Persistence Time: 1.95e+003 hr
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