1-Cyclopropyl-6-fluoro-7-(4-hydroxyphenyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
c1cc(ccc1c2cc3c(cc2F)c(=O)c(cn3C4CC4)C(=O)O)O
InChI=1S/C19H14FNO4/c20-16-7-14-17(8-13(16)10-1-5-12(22)6-2-10)21(11-3-4-11)9-15(18(14)23)19(24)25/h1-2,5-9,11,22H,3-4H2,(H,24,25)
DISCUNPKVHOSCE-UHFFFAOYSA-N
CSID:116905, http://www.chemspider.com/Chemical-Structure.116905.html (accessed 10:39, Mar 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.15 (Adapted Stein & Brown method) Melting Pt (deg C): 223.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-012 (Modified Grain method) Subcooled liquid VP: 7.7E-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): 79.54 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.205E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -16.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2339 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1861 (months ) Biowin4 (Primary Survey Model) : 3.4867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1057 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2098 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): 1.03E-007 Pa (7.7E-010 mm Hg) Log Koa (Koawin est ): 19.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.2 Octanol/air (Koa) model: 8.34E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2664 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180.5 Log Koc: 2.257 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: 3.43 (estimated) Volatilization from Water: Henry LC: 1.94E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.559E+014 hours (2.316E+013 days) Half-Life from Model Lake : 6.065E+015 hours (2.527E+014 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 1.6e-008 6.96 1000 Water 9.33 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.673 1.3e+004 0 Persistence Time: 2.81e+003 hr
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