Try beta.chemspider
7-(1,4-Diazabicyclo[3.2.2]non-4-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CCn1cc(c(=O)c2c1cc(c(c2)F)N3CCN4CCC3CC4)C(=O)O
InChI=1S/C19H22FN3O3/c1-2-22-11-14(19(25)26)18(24)13-9-15(20)17(10-16(13)22)23-8-7-21-5-3-12(23)4-6-21/h9-12H,2-8H2,1H3,(H,25,26)
UBGCCYGMLOBJOJ-UHFFFAOYSA-N
CSID:145763, http://www.chemspider.com/Chemical-Structure.145763.html (accessed 18:34, Apr 29, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.00 (Adapted Stein & Brown method) Melting Pt (deg C): 317.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method) Subcooled liquid VP: 3.71E-010 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): 3397 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1969.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.631E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -16.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7698 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5757 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8420 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0920 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5922 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): 4.95E-008 Pa (3.71E-010 mm Hg) Log Koa (Koawin est ): 16.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60.6 Octanol/air (Koa) model: 2.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.6186 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.139 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 416.3 Log Koc: 2.619 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: 0.70 (estimated) Volatilization from Water: Henry LC: 1.48E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.5E+014 hours (3.125E+013 days) Half-Life from Model Lake : 8.181E+015 hours (3.409E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.65e-008 0.866 1000 Water 50.3 4.32e+003 1000 Soil 49.6 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.6e+003 hr
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