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2-(2-Methoxyphenyl)-4-quinolinecarboxylic acid
COc1ccccc1c2cc(c3ccccc3n2)C(=O)O
InChI=1S/C17H13NO3/c1-21-16-9-5-3-7-12(16)15-10-13(17(19)20)11-6-2-4-8-14(11)18-15/h2-10H,1H3,(H,19,20)
FESGWXLVLIYOOB-UHFFFAOYSA-N
CSID:658582, http://www.chemspider.com/Chemical-Structure.658582.html (accessed 20:09, Jun 5, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.16 (Adapted Stein & Brown method) Melting Pt (deg C): 197.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-009 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 8.03 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-014 atm-m3/mole Group Method: 8.48E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.291E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -11.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9233 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6117 (weeks-months) Biowin4 (Primary Survey Model) : 3.5296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5278 Biowin6 (MITI Non-Linear Model): 0.3387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3412 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): 2.45E-005 Pa (1.84E-007 mm Hg) Log Koa (Koawin est ): 15.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.122 Octanol/air (Koa) model: 708 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.815 Mackay model : 0.907 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8193 E-12 cm3/molecule-sec Half-Life = 0.514 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4509 Log Koc: 3.654 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 8.48E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.154E+009 hours (4.808E+007 days) Half-Life from Model Lake : 1.259E+010 hours (5.245E+008 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 4.51e-005 12.3 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.93 8.1e+003 0 Persistence Time: 1.87e+003 hr
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