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2-Butoxyethyl 6-methyl-2-phenyl-4-quinolinecarboxylate
CCCCOCCOC(=O)c1cc(nc2c1cc(cc2)C)c3ccccc3
InChI=1S/C23H25NO3/c1-3-4-12-26-13-14-27-23(25)20-16-22(18-8-6-5-7-9-18)24-21-11-10-17(2)15-19(20)21/h5-11,15-16H,3-4,12-14H2,1-2H3
MPOCNWGSLAFHGS-UHFFFAOYSA-N
CSID:1706383, http://www.chemspider.com/Chemical-Structure.1706383.html (accessed 20:04, May 1, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.12 (Adapted Stein & Brown method) Melting Pt (deg C): 205.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.27E-010 (Modified Grain method) Subcooled liquid VP: 4.34E-008 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): 0.1056 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-011 atm-m3/mole Group Method: 2.56E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.387E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -9.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6925 Biowin2 (Non-Linear Model) : 0.9381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7730 (weeks ) Biowin4 (Primary Survey Model) : 3.7480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3390 Biowin6 (MITI Non-Linear Model): 0.1118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5291 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): 5.79E-006 Pa (4.34E-008 mm Hg) Log Koa (Koawin est ): 14.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.518 Octanol/air (Koa) model: 136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9627 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.145 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.152E+005 Log Koc: 5.061 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.526 (BCF = 3356) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 2.56E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.36E+008 hours (1.817E+007 days) Half-Life from Model Lake : 4.757E+009 hours (1.982E+008 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.000934 8.29 1000 Water 9.38 360 1000 Soil 61.4 720 1000 Sediment 29.2 3.24e+003 0 Persistence Time: 1.07e+003 hr
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