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Ethyl 4,6-dichloro-2-(methylsulfanyl)-3-quinolinecarboxylate
CCOC(=O)c1c(c2cc(ccc2nc1SC)Cl)Cl
InChI=1S/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3
NRGNGBKXHHRCBD-UHFFFAOYSA-N
CSID:2018079, http://www.chemspider.com/Chemical-Structure.2018079.html (accessed 04:09, Jul 6, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.06 (Adapted Stein & Brown method) Melting Pt (deg C): 154.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-007 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 0.7642 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.519E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -6.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4063 Biowin2 (Non-Linear Model) : 0.1926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2274 (months ) Biowin4 (Primary Survey Model) : 3.2898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2024 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2161 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): 0.000789 Pa (5.92E-006 mm Hg) Log Koa (Koawin est ): 11.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0038 Octanol/air (Koa) model: 0.106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.233 Octanol/air (Koa) model: 0.894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0039 E-12 cm3/molecule-sec Half-Life = 2.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.057 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.387E+004 Log Koc: 4.142 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 = 3.006 (BCF = 1015) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 3.67E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.837E+005 hours (1.182E+004 days) Half-Life from Model Lake : 3.095E+006 hours (1.29E+005 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.0171 64.1 1000 Water 6.91 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 13.8 1.3e+004 0 Persistence Time: 3.26e+003 hr
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