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5-Chloro-8-quinolinyl 2,4-dichlorobenzoate
c1cc2c(ccc(c2nc1)OC(=O)c3ccc(cc3Cl)Cl)Cl
InChI=1S/C16H8Cl3NO2/c17-9-3-4-11(13(19)8-9)16(21)22-14-6-5-12(18)10-2-1-7-20-15(10)14/h1-8H
XWEPNJGVEWCKHY-UHFFFAOYSA-N
CSID:1102651, http://www.chemspider.com/Chemical-Structure.1102651.html (accessed 04:09, Jul 8, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.85 (Adapted Stein & Brown method) Melting Pt (deg C): 182.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-008 (Modified Grain method) Subcooled liquid VP: 8.29E-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): 0.2495 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.533E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -7.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2066 Biowin2 (Non-Linear Model) : 0.0186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9404 (months ) Biowin4 (Primary Survey Model) : 3.0720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0911 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9623 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): 0.000111 Pa (8.29E-007 mm Hg) Log Koa (Koawin est ): 12.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0271 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.495 Mackay model : 0.685 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4552 E-12 cm3/molecule-sec Half-Life = 1.961 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.486E+004 Log Koc: 4.929 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.302E+000 L/mol-sec Kb Half-Life at pH 8: 6.160 days Kb Half-Life at pH 7: 61.600 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.249 (BCF = 1772) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 6.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.648E+006 hours (6.868E+004 days) Half-Life from Model Lake : 1.798E+007 hours (7.492E+005 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.00563 47.1 1000 Water 5.65 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 22.8 1.3e+004 0 Persistence Time: 3.65e+003 hr
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