Try beta.chemspider
1-Cyclopropyl-6,8-difluoro-7-(4-hydroxyphenyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
c1cc(ccc1c2c(cc3c(c2F)n(cc(c3=O)C(=O)O)C4CC4)F)O
InChI=1S/C19H13F2NO4/c20-14-7-12-17(16(21)15(14)9-1-5-11(23)6-2-9)22(10-3-4-10)8-13(18(12)24)19(25)26/h1-2,5-8,10,23H,3-4H2,(H,25,26)
ISQTYKAFNUVODK-UHFFFAOYSA-N
CSID:106616, http://www.chemspider.com/Chemical-Structure.106616.html (accessed 11:50, Apr 26, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.47 (Adapted Stein & Brown method) Melting Pt (deg C): 222.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-012 (Modified Grain method) Subcooled liquid VP: 9.13E-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): 41.77 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.69 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 : 2.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.890E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -16.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0525 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7394 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0614 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1144 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): 1.22E-007 Pa (9.13E-010 mm Hg) Log Koa (Koawin est ): 19.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.6 Octanol/air (Koa) model: 1.13E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1790 E-12 cm3/molecule-sec Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.787 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 : 304.7 Log Koc: 2.484 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: 3.63 (estimated) Volatilization from Water: Henry LC: 2.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.897E+014 hours (2.04E+013 days) Half-Life from Model Lake : 5.342E+015 hours (2.226E+014 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 5.67e-009 10.8 1000 Water 4.54 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.71 3.89e+004 0 Persistence Time: 7.75e+003 hr
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