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2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 2-methoxybenzoate
CC1=CC(Nc2c1cc(cc2)OC(=O)c3ccccc3OC)(C)C
InChI=1S/C20H21NO3/c1-13-12-20(2,3)21-17-10-9-14(11-16(13)17)24-19(22)15-7-5-6-8-18(15)23-4/h5-12,21H,1-4H3
MTIQGFJEGKOVQK-UHFFFAOYSA-N
CSID:605779, http://www.chemspider.com/Chemical-Structure.605779.html (accessed 18:40, Apr 25, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.45 (Adapted Stein & Brown method) Melting Pt (deg C): 179.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-006 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): 1.457 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -7.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4820 Biowin2 (Non-Linear Model) : 0.7529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2195 (months ) Biowin4 (Primary Survey Model) : 3.4254 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2643 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4859 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 12.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.381 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2608 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6730 Log Koc: 3.828 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.712E-002 L/mol-sec Kb Half-Life at pH 8: 170.248 days Kb Half-Life at pH 7: 4.661 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.715 (BCF = 519.2) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 4.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.426E+006 hours (1.011E+005 days) Half-Life from Model Lake : 2.647E+007 hours (1.103E+006 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.00287 0.97 1000 Water 8.29 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.12 1.3e+004 0 Persistence Time: 2.84e+003 hr
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