Try beta.chemspider
Ethyl 6,7,8-trifluoro-1-[formyl(methyl)amino]-4-oxo-1,4-dihydro-3-quinolinecarboxylate
CCOC(=O)c1cn(c2c(c1=O)cc(c(c2F)F)F)N(C)C=O
InChI=1S/C14H11F3N2O4/c1-3-23-14(22)8-5-19(18(2)6-20)12-7(13(8)21)4-9(15)10(16)11(12)17/h4-6H,3H2,1-2H3
IABQCXKNOGCUPS-UHFFFAOYSA-N
CSID:760806, http://www.chemspider.com/Chemical-Structure.760806.html (accessed 17:03, May 23, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.49 (Adapted Stein & Brown method) Melting Pt (deg C): 169.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-007 (Modified Grain method) Subcooled liquid VP: 5.46E-006 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): 1164 log Kow used: 1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4717e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.531E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (KowWin est) Log Kaw used: -12.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6577 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3707 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3139 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3139 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): 0.000728 Pa (5.46E-006 mm Hg) Log Koa (Koawin est ): 13.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00412 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.13 Mackay model : 0.248 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5413 E-12 cm3/molecule-sec Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.230 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): 0.189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.7 Log Koc: 1.599 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.768 (BCF = 0.1708) log Kow used: 1.00 (estimated) Volatilization from Water: Henry LC: 3.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.166E+011 hours (1.319E+010 days) Half-Life from Model Lake : 3.454E+012 hours (1.439E+011 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.21e-008 9.81 1000 Water 47.1 4.32e+003 1000 Soil 52.7 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.7e+003 hr
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