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2-(4-Methylphenyl)-2-oxoethyl 2-(4-biphenylyl)-6-methyl-4-quinolinecarboxylate
Cc1ccc(cc1)C(=O)COC(=O)c2cc(nc3c2cc(cc3)C)c4ccc(cc4)c5ccccc5
InChI=1S/C32H25NO3/c1-21-8-11-26(12-9-21)31(34)20-36-32(35)28-19-30(33-29-17-10-22(2)18-27(28)29)25-15-13-24(14-16-25)23-6-4-3-5-7-23/h3-19H,20H2,1-2H3
YQSGLCLNBGXYSB-UHFFFAOYSA-N
CSID:2973308, http://www.chemspider.com/Chemical-Structure.2973308.html (accessed 03:11, Jul 4, 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) = 7.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.30 (Adapted Stein & Brown method) Melting Pt (deg C): 282.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-015 (Modified Grain method) Subcooled liquid VP: 3.51E-012 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): 0.0004803 log Kow used: 7.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-014 atm-m3/mole Group Method: 2.45E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.369E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.44 (KowWin est) Log Kaw used: -11.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9415 Biowin2 (Non-Linear Model) : 0.9475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1471 (months ) Biowin4 (Primary Survey Model) : 3.2420 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0428 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5056 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): 4.68E-010 Pa (3.51E-012 mm Hg) Log Koa (Koawin est ): 19.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41E+003 Octanol/air (Koa) model: 5.51E+006 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 = 18.0890 E-12 cm3/molecule-sec Half-Life = 0.591 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.096 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.281E+007 Log Koc: 7.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.365 (BCF = 2318) log Kow used: 7.44 (estimated) Volatilization from Water: Henry LC: 3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.238E+010 hours (1.766E+009 days) Half-Life from Model Lake : 4.623E+011 hours (1.926E+010 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0232 14.2 1000 Water 1.25 1.44e+003 1000 Soil 40.1 2.88e+003 1000 Sediment 58.7 1.3e+004 0 Persistence Time: 5.83e+003 hr
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