2-(4-Hydroxy-3-methoxyphenyl)-4-quinolinecarboxylic acid
COc1cc(ccc1O)c2cc(c3ccccc3n2)C(=O)O
InChI=1S/C17H13NO4/c1-22-16-8-10(6-7-15(16)19)14-9-12(17(20)21)11-4-2-3-5-13(11)18-14/h2-9,19H,1H3,(H,20,21)
YDQQULBSEAGHCV-UHFFFAOYSA-N
CSID:12515765, http://www.chemspider.com/Chemical-Structure.12515765.html (accessed 08:03, Mar 30, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.99 (Adapted Stein & Brown method) Melting Pt (deg C): 213.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-011 (Modified Grain method) Subcooled liquid VP: 3.14E-009 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): 27.62 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061277 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-018 atm-m3/mole Group Method: 1.04E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.361E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -15.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0315 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6327 (weeks-months) Biowin4 (Primary Survey Model) : 3.5463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5362 Biowin6 (MITI Non-Linear Model): 0.3181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5174 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): 4.19E-007 Pa (3.14E-009 mm Hg) Log Koa (Koawin est ): 18.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17 Octanol/air (Koa) model: 1.24E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.3150 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.099 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7303 Log Koc: 3.863 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: 3.13 (estimated) Volatilization from Water: Henry LC: 1.04E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.674E+012 hours (4.031E+011 days) Half-Life from Model Lake : 1.055E+014 hours (4.397E+012 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 3.13e-007 8.2 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.379 8.1e+003 0 Persistence Time: 1.8e+003 hr
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