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2,2,4-Trimethyl-1,2,3,4-tetrahydro-6-quinolinyl 3,4,5-trimethoxybenzoate
CC1CC(Nc2c1cc(cc2)OC(=O)c3cc(c(c(c3)OC)OC)OC)(C)C
InChI=1S/C22H27NO5/c1-13-12-22(2,3)23-17-8-7-15(11-16(13)17)28-21(24)14-9-18(25-4)20(27-6)19(10-14)26-5/h7-11,13,23H,12H2,1-6H3
OOFXJVZNXXYRML-UHFFFAOYSA-N
CSID:2223483, http://www.chemspider.com/Chemical-Structure.2223483.html (accessed 13:12, Apr 24, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.46 (Adapted Stein & Brown method) Melting Pt (deg C): 197.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method) Subcooled liquid VP: 1.71E-007 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): 34.47 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.796E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -8.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1038 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1255 (months ) Biowin4 (Primary Survey Model) : 3.6418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6654 Biowin6 (MITI Non-Linear Model): 0.1789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4156 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-005 Pa (1.71E-007 mm Hg) Log Koa (Koawin est ): 12.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 0.578 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.826 Mackay model : 0.913 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.2188 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.569 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.174E+004 Log Koc: 4.621 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.641E-001 L/mol-sec Kb Half-Life at pH 8: 48.897 days Kb Half-Life at pH 7: 1.339 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.047 (BCF = 111.4) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 3.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.978E+007 hours (1.241E+006 days) Half-Life from Model Lake : 3.249E+008 hours (1.354E+007 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00135 0.714 1000 Water 9.41 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.967 1.3e+004 0 Persistence Time: 2.71e+003 hr
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