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Butyl 8-methyl-2-phenyl-4-quinolinecarboxylate
CCCCOC(=O)c1cc(nc2c1cccc2C)c3ccccc3
InChI=1S/C21H21NO2/c1-3-4-13-24-21(23)18-14-19(16-10-6-5-7-11-16)22-20-15(2)9-8-12-17(18)20/h5-12,14H,3-4,13H2,1-2H3
PFJWQYWARSQQJC-UHFFFAOYSA-N
CSID:1377363, http://www.chemspider.com/Chemical-Structure.1377363.html (accessed 15:03, May 21, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.86 (Adapted Stein & Brown method) Melting Pt (deg C): 180.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-009 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 0.1132 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-010 atm-m3/mole Group Method: 1.20E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.963E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -7.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0609 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8790 (weeks ) Biowin4 (Primary Survey Model) : 3.8213 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3697 Biowin6 (MITI Non-Linear Model): 0.1747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3239 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): 4.43E-005 Pa (3.32E-007 mm Hg) Log Koa (Koawin est ): 13.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0678 Octanol/air (Koa) model: 3.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.71 Mackay model : 0.844 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3393 E-12 cm3/molecule-sec Half-Life = 0.746 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.951 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.444E+005 Log Koc: 5.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.737 (BCF = 5458) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.72E+005 hours (3.633E+004 days) Half-Life from Model Lake : 9.513E+006 hours (3.964E+005 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0519 17.9 1000 Water 7.6 360 1000 Soil 54 720 1000 Sediment 38.3 3.24e+003 0 Persistence Time: 1.17e+003 hr
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