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Ethyl 4-{[4-(1-pyrrolidinyl)phenyl]amino}-8-(trifluoromethyl)-3-quinolinecarboxylate
CCOC(=O)c1cnc2c(c1Nc3ccc(cc3)N4CCCC4)cccc2C(F)(F)F
InChI=1S/C23H22F3N3O2/c1-2-31-22(30)18-14-27-21-17(6-5-7-19(21)23(24,25)26)20(18)28-15-8-10-16(11-9-15)29-12-3-4-13-29/h5-11,14H,2-4,12-13H2,1H3,(H,27,28)
VYFIJYREDPSAFN-UHFFFAOYSA-N
CSID:12269078, http://www.chemspider.com/Chemical-Structure.12269078.html (accessed 18:12, May 5, 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) = 7.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.51 (Adapted Stein & Brown method) Melting Pt (deg C): 212.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-010 (Modified Grain method) Subcooled liquid VP: 2.67E-008 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): 0.001631 log Kow used: 7.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.285E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.13 (KowWin est) Log Kaw used: -11.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2422 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4877 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7863 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2176 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6418 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): 3.56E-006 Pa (2.67E-008 mm Hg) Log Koa (Koawin est ): 18.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.843 Octanol/air (Koa) model: 6.59E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.2141 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.589E+006 Log Koc: 6.201 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.630 (BCF = 4.268e+004) log Kow used: 7.13 (estimated) Volatilization from Water: Henry LC: 1.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.864E+009 hours (4.11E+008 days) Half-Life from Model Lake : 1.076E+011 hours (4.484E+009 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 5.39e-006 1.15 1000 Water 0.64 4.32e+003 1000 Soil 53.3 8.64e+003 1000 Sediment 46.1 3.89e+004 0 Persistence Time: 1.48e+004 hr
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