3,7-Dichloro-8-quinolinecarboxylic acid
c1cc(c(c2c1cc(cn2)Cl)C(=O)O)Cl
InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)
FFSSWMQPCJRCRV-UHFFFAOYSA-N
CSID:82837, http://www.chemspider.com/Chemical-Structure.82837.html (accessed 06:50, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.66 (Adapted Stein & Brown method) Melting Pt (deg C): 151.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-008 (Modified Grain method) MP (exp database): 274 deg C Subcooled liquid VP: 2.19E-005 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): 76.02 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.065 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1790.2 mg/L Wat Sol (Exper. database match) = 0.07 Exper. Ref: TOMLIN,C (1997); pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-012 atm-m3/mole Group Method: 9.52E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.655E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -9.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4443 Biowin2 (Non-Linear Model) : 0.1154 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3389 (weeks-months) Biowin4 (Primary Survey Model) : 3.1756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4142 Biowin6 (MITI Non-Linear Model): 0.1218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0846 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): 0.00292 Pa (2.19E-005 mm Hg) Log Koa (Koawin est ): 12.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0358 Mackay model : 0.0759 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2772 E-12 cm3/molecule-sec Half-Life = 8.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 100.492 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 439.9 Log Koc: 2.643 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: 2.97 (estimated) Volatilization from Water: Henry LC: 9.52E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.568E+007 hours (3.987E+006 days) Half-Life from Model Lake : 1.044E+009 hours (4.349E+007 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000167 201 1000 Water 13 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.276 8.1e+003 0 Persistence Time: 1.77e+003 hr
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