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2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 3-methylbenzoate
Cc1cccc(c1)C(=O)Oc2ccc3c(c2)C(=CC(N3)(C)C)C
InChI=1S/C20H21NO2/c1-13-6-5-7-15(10-13)19(22)23-16-8-9-18-17(11-16)14(2)12-20(3,4)21-18/h5-12,21H,1-4H3
FQXVURCPBQKOQS-UHFFFAOYSA-N
CSID:694127, http://www.chemspider.com/Chemical-Structure.694127.html (accessed 04:14, May 15, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.40 (Adapted Stein & Brown method) Melting Pt (deg C): 170.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-008 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 0.7238 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.510E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -6.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4124 Biowin2 (Non-Linear Model) : 0.4183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2382 (months ) Biowin4 (Primary Survey Model) : 3.3029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1577 Biowin6 (MITI Non-Linear Model): 0.0295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9561 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): 0.000417 Pa (3.13E-006 mm Hg) Log Koa (Koawin est ): 11.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00719 Octanol/air (Koa) model: 0.0589 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.206 Mackay model : 0.365 Octanol/air (Koa) model: 0.825 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.1433 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 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): 0.286 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.5E+004 Log Koc: 4.176 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.525E-002 L/mol-sec Kb Half-Life at pH 8: 227.553 days Kb Half-Life at pH 7: 6.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.074 (BCF = 1187) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 8.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+005 hours (5281 days) Half-Life from Model Lake : 1.383E+006 hours (5.761E+004 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.0151 1.04 1000 Water 8.53 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 20.9 1.3e+004 0 Persistence Time: 2.42e+003 hr
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