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Ethyl 8-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-quinolinecarboxylate
CCOC(=O)c1cnc2c(c1Nc3ccc4c(c3)OCCO4)cccc2Cl
InChI=1S/C20H17ClN2O4/c1-2-25-20(24)14-11-22-19-13(4-3-5-15(19)21)18(14)23-12-6-7-16-17(10-12)27-9-8-26-16/h3-7,10-11H,2,8-9H2,1H3,(H,22,23)
NLXOPPLHXOTQJP-UHFFFAOYSA-N
CSID:890995, http://www.chemspider.com/Chemical-Structure.890995.html (accessed 18:40, Jul 10, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.01 (Adapted Stein & Brown method) Melting Pt (deg C): 214.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-010 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 1.521 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1390.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.457E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -12.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3724 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1301 (months ) Biowin4 (Primary Survey Model) : 3.2283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0968 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0826 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): 3.07E-006 Pa (2.3E-008 mm Hg) Log Koa (Koawin est ): 16.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.978 Octanol/air (Koa) model: 3.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.8623 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2798 Log Koc: 3.447 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 = 2.363 (BCF = 230.9) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 1.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.381E+010 hours (2.659E+009 days) Half-Life from Model Lake : 6.961E+011 hours (2.9E+010 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 4.65e-006 0.887 1000 Water 8.52 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.43 1.3e+004 0 Persistence Time: 2.92e+003 hr
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