Try beta.chemspider
O3-ethyl O6-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate
CCOC(=O)c1cnc2ccc(cc2c1Nc3cccc(c3)C(=O)C)C(=O)OC
InChI=1S/C22H20N2O5/c1-4-29-22(27)18-12-23-19-9-8-15(21(26)28-3)11-17(19)20(18)24-16-7-5-6-14(10-16)13(2)25/h5-12H,4H2,1-3H3,(H,23,24)
WKUCRZYWCJQVMS-UHFFFAOYSA-N
CSID:1003856, http://www.chemspider.com/Chemical-Structure.1003856.html (accessed 08:55, Jun 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.13 (Adapted Stein & Brown method) Melting Pt (deg C): 212.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-010 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 0.3744 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.413E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -15.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6822 Biowin2 (Non-Linear Model) : 0.9621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4550 (weeks-months) Biowin4 (Primary Survey Model) : 3.6089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3086 Biowin6 (MITI Non-Linear Model): 0.0544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4661 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): 2.28E-006 Pa (1.71E-008 mm Hg) Log Koa (Koawin est ): 19.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 1.94E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.0293 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2469 Log Koc: 3.393 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.773E-002 L/mol-sec Kb Half-Life at pH 8: 103.199 days Kb Half-Life at pH 7: 2.825 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.030 (BCF = 107.2) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.591E+013 hours (3.58E+012 days) Half-Life from Model Lake : 9.372E+014 hours (3.905E+013 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 6.63e-009 3.52 1000 Water 9.6 900 1000 Soil 80.5 1.8e+003 1000 Sediment 9.89 8.1e+003 0 Persistence Time: 2.04e+003 hr
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