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Ethyl 6,7-difluoro-4-oxo-2-(1,1,2,2-tetrafluoroethyl)-1,4-dihydro-3-quinolinecarboxylate
CCOC(=O)c1c(=O)c2cc(c(cc2[nH]c1C(C(F)F)(F)F)F)F
InChI=1S/C14H9F6NO3/c1-2-24-12(23)9-10(22)5-3-6(15)7(16)4-8(5)21-11(9)14(19,20)13(17)18/h3-4,13H,2H2,1H3,(H,21,22)
HBQPRRHACAWGIC-UHFFFAOYSA-N
CSID:1146705, http://www.chemspider.com/Chemical-Structure.1146705.html (accessed 01:53, Jul 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.08 (Adapted Stein & Brown method) Melting Pt (deg C): 132.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-006 (Modified Grain method) Subcooled liquid VP: 0.0001 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): 13.25 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.908E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -7.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2773 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3754 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1526 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4063 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): 0.0133 Pa (0.0001 mm Hg) Log Koa (Koawin est ): 11.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000225 Octanol/air (Koa) model: 0.0308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00806 Mackay model : 0.0177 Octanol/air (Koa) model: 0.711 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.6594 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.599 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 783 Log Koc: 2.894 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.850 (BCF = 7.074) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 2.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.473E+006 hours (1.864E+005 days) Half-Life from Model Lake : 4.88E+007 hours (2.033E+006 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.000496 4.64 1000 Water 6.28 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.229 3.89e+004 0 Persistence Time: 6.72e+003 hr
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