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2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 1-naphthoate
CC1=CC(Nc2c1cc(cc2)OC(=O)c3cccc4c3cccc4)(C)C
InChI=1S/C23H21NO2/c1-15-14-23(2,3)24-21-12-11-17(13-20(15)21)26-22(25)19-10-6-8-16-7-4-5-9-18(16)19/h4-14,24H,1-3H3
KKIJKYZDCDBGGJ-UHFFFAOYSA-N
CSID:714760, http://www.chemspider.com/Chemical-Structure.714760.html (accessed 00:45, Jul 7, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.70 (Adapted Stein & Brown method) Melting Pt (deg C): 201.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-009 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.1284 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.068E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -7.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3405 Biowin2 (Non-Linear Model) : 0.1949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2334 (months ) Biowin4 (Primary Survey Model) : 3.3194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0337 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8707 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): 1.41E-005 Pa (1.06E-007 mm Hg) Log Koa (Koawin est ): 13.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.212 Octanol/air (Koa) model: 2.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.885 Mackay model : 0.944 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.5187 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 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): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.05E+005 Log Koc: 5.021 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 = 3.559 (BCF = 3619) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 7.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.513E+006 hours (6.305E+004 days) Half-Life from Model Lake : 1.651E+007 hours (6.879E+005 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.00961 0.973 1000 Water 4.75 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 43.1 1.3e+004 0 Persistence Time: 3.37e+003 hr
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