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Ethyl 2-({[2-(3,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CCOC(=O)c1c(nc(s1)NC(=O)c2cc(nc3c2cccc3)c4ccc(c(c4)C)C)C
InChI=1S/C25H23N3O3S/c1-5-31-24(30)22-16(4)26-25(32-22)28-23(29)19-13-21(17-11-10-14(2)15(3)12-17)27-20-9-7-6-8-18(19)20/h6-13H,5H2,1-4H3,(H,26,28,29)
QLYDZWJPNVFTKS-UHFFFAOYSA-N
CSID:873512, http://www.chemspider.com/Chemical-Structure.873512.html (accessed 05:53, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.99 (Adapted Stein & Brown method) Melting Pt (deg C): 287.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-015 (Modified Grain method) Subcooled liquid VP: 1.95E-012 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): 0.006224 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.80E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.251E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -17.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0838 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0760 (months ) Biowin4 (Primary Survey Model) : 3.4337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0970 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4923 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): 2.6E-010 Pa (1.95E-012 mm Hg) Log Koa (Koawin est ): 23.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+004 Octanol/air (Koa) model: 1.31E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3204 E-12 cm3/molecule-sec Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.225E+005 Log Koc: 5.509 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 = 4.175 (BCF = 1.498e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 9.8E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+016 hours (5.254E+014 days) Half-Life from Model Lake : 1.376E+017 hours (5.732E+015 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 2.25e-007 11.5 1000 Water 1.79 1.44e+003 1000 Soil 46.3 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 5.68e+003 hr
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