ethyl 4-[(4-methoxycarbonylphenyl)amino]-6,8-dimethyl-quinoline-3-carboxylate
CCOC(=O)c1cnc2c(cc(cc2c1Nc3ccc(cc3)C(=O)OC)C)C
InChI=1S/C22H22N2O4/c1-5-28-22(26)18-12-23-19-14(3)10-13(2)11-17(19)20(18)24-16-8-6-15(7-9-16)21(25)27-4/h6-12H,5H2,1-4H3,(H,23,24)
BRJNWRQRSHFFIO-UHFFFAOYSA-N
CSID:1003522, http://www.chemspider.com/Chemical-Structure.1003522.html (accessed 20:06, Apr 19, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.46 (Adapted Stein & Brown method) Melting Pt (deg C): 194.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-009 (Modified Grain method) Subcooled liquid VP: 6.39E-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): 0.01301 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.095E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -12.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7913 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3587 (weeks-months) Biowin4 (Primary Survey Model) : 3.5142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3068 Biowin6 (MITI Non-Linear Model): 0.0568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6427 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): 8.52E-006 Pa (6.39E-008 mm Hg) Log Koa (Koawin est ): 18.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.352 Octanol/air (Koa) model: 1.88E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.5829 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.368E+004 Log Koc: 4.374 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.229E-002 L/mol-sec Kb Half-Life at pH 8: 189.670 days Kb Half-Life at pH 7: 5.193 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.263 (BCF = 1.834e+004) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 9.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.264E+011 hours (5.267E+009 days) Half-Life from Model Lake : 1.379E+012 hours (5.746E+010 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 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 6.14e-007 1.6 1000 Water 2.26 900 1000 Soil 43.6 1.8e+003 1000 Sediment 54.2 8.1e+003 0 Persistence Time: 3.78e+003 hr
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