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Ethyl 6-[(cyclohexylcarbamoyl)amino][1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CCOC(=O)c1cc2cc3c(cc2nc1NC(=O)NC4CCCCC4)OCO3
InChI=1S/C20H23N3O5/c1-2-26-19(24)14-8-12-9-16-17(28-11-27-16)10-15(12)22-18(14)23-20(25)21-13-6-4-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H2,21,22,23,25)
XZUUCPKAWNVFSQ-UHFFFAOYSA-N
CSID:10171907, http://www.chemspider.com/Chemical-Structure.10171907.html (accessed 09:24, May 4, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.84 (Adapted Stein & Brown method) Melting Pt (deg C): 237.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-009 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): 0.02972 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -16.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0021 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3714 (weeks-months) Biowin4 (Primary Survey Model) : 3.6749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5050 Biowin6 (MITI Non-Linear Model): 0.1962 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3435 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 22.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 5.62E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.0246 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3422 Log Koc: 3.534 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 = 3.901 (BCF = 7964) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 1.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+015 hours (4.695E+013 days) Half-Life from Model Lake : 1.229E+016 hours (5.122E+014 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 4.72e-009 1.26 1000 Water 3.33 900 1000 Soil 49 1.8e+003 1000 Sediment 47.7 8.1e+003 0 Persistence Time: 3.36e+003 hr
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