Try beta.chemspider
2-Methoxyethyl 7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
Cc1ccc(cc1)C2C3=C(CC(CC3=O)c4ccc(cc4)OC)NC(=C2C(=O)OCCOC)C
InChI=1S/C28H31NO5/c1-17-5-7-20(8-6-17)26-25(28(31)34-14-13-32-3)18(2)29-23-15-21(16-24(30)27(23)26)19-9-11-22(33-4)12-10-19/h5-12,21,26,29H,13-16H2,1-4H3
SVVFUVLLYKPOAI-UHFFFAOYSA-N
CSID:2139912, http://www.chemspider.com/Chemical-Structure.2139912.html (accessed 00:45, May 18, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.90 (Adapted Stein & Brown method) Melting Pt (deg C): 248.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-012 (Modified Grain method) Subcooled liquid VP: 2.94E-010 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): 2.304 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.900E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -13.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8112 Biowin2 (Non-Linear Model) : 0.8508 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0300 (months ) Biowin4 (Primary Survey Model) : 3.2936 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2577 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0106 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): 3.92E-008 Pa (2.94E-010 mm Hg) Log Koa (Koawin est ): 18.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.5 Octanol/air (Koa) model: 5.87E+005 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 = 197.4626 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs 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 : 2.666E+004 Log Koc: 4.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.677 (BCF = 475.6) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 2.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.011E+012 hours (2.088E+011 days) Half-Life from Model Lake : 5.467E+013 hours (2.278E+012 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 5.67e-006 0.652 1000 Water 7.9 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 6.03 1.3e+004 0 Persistence Time: 3.04e+003 hr
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