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8-Chloro-2-(3-ethoxyphenyl)-4-quinolinecarboxylic acid
CCOc1cccc(c1)c2cc(c3cccc(c3n2)Cl)C(=O)O
InChI=1S/C18H14ClNO3/c1-2-23-12-6-3-5-11(9-12)16-10-14(18(21)22)13-7-4-8-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)
PFAGEXLXCWDYDH-UHFFFAOYSA-N
CSID:4300797, http://www.chemspider.com/Chemical-Structure.4300797.html (accessed 16:38, Jun 14, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.46 (Adapted Stein & Brown method) Melting Pt (deg C): 211.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-010 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 0.4483 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047836 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 : 6.19E-014 atm-m3/mole Group Method: 9.74E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.204E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -11.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7179 Biowin2 (Non-Linear Model) : 0.7329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2980 (weeks-months) Biowin4 (Primary Survey Model) : 3.2944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4310 Biowin6 (MITI Non-Linear Model): 0.1215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0604 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): 4.24E-006 Pa (3.18E-008 mm Hg) Log Koa (Koawin est ): 16.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.708 Octanol/air (Koa) model: 9.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9125 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.347E+004 Log Koc: 4.129 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 = 0.750 (BCF = 5.623) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 9.74E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.088E+009 hours (4.534E+007 days) Half-Life from Model Lake : 1.187E+010 hours (4.947E+008 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.000235 5.59 1000 Water 8.14 900 1000 Soil 73.2 1.8e+003 1000 Sediment 18.6 8.1e+003 0 Persistence Time: 2.24e+003 hr
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