Try beta.chemspider
Ethyl 1-[2-(benzylamino)-3,3,3-trifluoropropyl]-6,7,8-trifluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylate
FC(F)(F)C(NCc1ccccc1)CN\3c2c(F)c(F)c(F)cc2C(=O)/C(C(=O)OCC)=C/3
InChI=1S/C22H18F6N2O3/c1-2-33-21(32)14-10-30(19-13(20(14)31)8-15(23)17(24)18(19)25)11-16(22(26,27)28)29-9-12-6-4-3-5-7-12/h3-8,10,16,29H,2,9,11H2,1H3
FFGQOFSPZPICJC-UHFFFAOYSA-N
CSID:9202295, http://www.chemspider.com/Chemical-Structure.9202295.html (accessed 13:06, May 11, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.57 (Adapted Stein & Brown method) Melting Pt (deg C): 196.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-009 (Modified Grain method) Subcooled liquid VP: 2.13E-007 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): 1.405 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.495E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -11.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.1701 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.3309 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8991 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1307 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9102 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): 2.84E-005 Pa (2.13E-007 mm Hg) Log Koa (Koawin est ): 16.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.106 Octanol/air (Koa) model: 4.78E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0674 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.768 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): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.137E+005 Log Koc: 5.056 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 = 1.969 (BCF = 93.09) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 4.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.785E+010 hours (1.16E+009 days) Half-Life from Model Lake : 3.038E+011 hours (1.266E+010 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 4.62e-007 7.19 1000 Water 3.51 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.18 3.89e+004 0 Persistence Time: 8.66e+003 hr
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