Try beta.chemspider
7-(2-Aminoethoxy)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
c1c2c(cc(c1F)OCCN)n(cc(c2=O)C(=O)O)C3CC3
InChI=1S/C15H15FN2O4/c16-11-5-9-12(6-13(11)22-4-3-17)18(8-1-2-8)7-10(14(9)19)15(20)21/h5-8H,1-4,17H2,(H,20,21)
YZTDLBKYHCTDOS-UHFFFAOYSA-N
CSID:169566, http://www.chemspider.com/Chemical-Structure.169566.html (accessed 10:10, May 4, 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) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.76 (Adapted Stein & Brown method) Melting Pt (deg C): 311.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-012 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 6.799e+004 log Kow used: -0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11290 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 : 1.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.357E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -16.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0483 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1690 (months ) Biowin4 (Primary Survey Model) : 3.6150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4342 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5016 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): 5.07E-007 Pa (3.8E-009 mm Hg) Log Koa (Koawin est ): 15.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92 Octanol/air (Koa) model: 1.09E+003 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 = 108.0538 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.188 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 : 10 Log Koc: 1.000 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: -0.45 (estimated) Volatilization from Water: Henry LC: 1.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.228E+014 hours (2.178E+013 days) Half-Life from Model Lake : 5.703E+015 hours (2.376E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.3e-008 2.34 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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