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Ethyl [(3-acetyl-6-chloro-4-phenyl-2-quinolinyl)oxy]acetate
CCOC(=O)COc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)C
InChI=1S/C21H18ClNO4/c1-3-26-18(25)12-27-21-19(13(2)24)20(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)23-21/h4-11H,3,12H2,1-2H3
DZRHRVLNWTYPEM-UHFFFAOYSA-N
CSID:1505179, http://www.chemspider.com/Chemical-Structure.1505179.html (accessed 05:12, Jun 1, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.27 (Adapted Stein & Brown method) Melting Pt (deg C): 217.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-010 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 0.3071 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.204E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -10.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8234 Biowin2 (Non-Linear Model) : 0.9615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2260 (months ) Biowin4 (Primary Survey Model) : 3.4174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3985 Biowin6 (MITI Non-Linear Model): 0.0900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2606 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): 2.01E-006 Pa (1.51E-008 mm Hg) Log Koa (Koawin est ): 15.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49 Octanol/air (Koa) model: 440 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9520 E-12 cm3/molecule-sec Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.187E+004 Log Koc: 4.340 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.155 (BCF = 143) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 8.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.332E+009 hours (5.551E+007 days) Half-Life from Model Lake : 1.453E+010 hours (6.056E+008 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.000302 16.1 1000 Water 6.87 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 13.5 1.3e+004 0 Persistence Time: 3.29e+003 hr
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