Try beta.chemspider
1-Ethyl-6-fluoro-7-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
O=C(OC(C)(C)C)N3CCN(c1c(F)cc2c(c1)N(\C=C(\C(=O)O)C2=O)CC)CC3
InChI=1S/C21H26FN3O5/c1-5-23-12-14(19(27)28)18(26)13-10-15(22)17(11-16(13)23)24-6-8-25(9-7-24)20(29)30-21(2,3)4/h10-12H,5-9H2,1-4H3,(H,27,28)
UCJKZMMQWNRWCL-UHFFFAOYSA-N
CSID:6360485, http://www.chemspider.com/Chemical-Structure.6360485.html (accessed 07:50, Jun 10, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.16 (Adapted Stein & Brown method) Melting Pt (deg C): 227.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-011 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 8.849 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.740E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -18.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6975 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4390 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0836 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2124 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8897 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): 5.57E-007 Pa (4.18E-009 mm Hg) Log Koa (Koawin est ): 21.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38 Octanol/air (Koa) model: 5.02E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.5628 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.900 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 337.6 Log Koc: 2.528 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 2.33E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.146E+016 hours (2.144E+015 days) Half-Life from Model Lake : 5.614E+017 hours (2.339E+016 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 1.41e-011 0.99 1000 Water 5.42 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.329 3.89e+004 0 Persistence Time: 7.21e+003 hr
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