7-Chloro-3-oxo-3,4-dihydro-2-quinoxalinecarboxylic acid
c1cc2c(cc1Cl)nc(c(=O)[nH]2)C(=O)O
InChI=1S/C9H5ClN2O3/c10-4-1-2-5-6(3-4)11-7(9(14)15)8(13)12-5/h1-3H,(H,12,13)(H,14,15)
MBMPVNKCWNUXHU-UHFFFAOYSA-N
CSID:343827, http://www.chemspider.com/Chemical-Structure.343827.html (accessed 01:20, Apr 18, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.27 (Adapted Stein & Brown method) Melting Pt (deg C): 182.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-008 (Modified Grain method) Subcooled liquid VP: 1.14E-006 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): 5095 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.508E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -11.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8121 Biowin2 (Non-Linear Model) : 0.7860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8400 (weeks ) Biowin4 (Primary Survey Model) : 4.0141 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3714 Biowin6 (MITI Non-Linear Model): 0.0765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2198 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): 0.000152 Pa (1.14E-006 mm Hg) Log Koa (Koawin est ): 12.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0197 Octanol/air (Koa) model: 0.311 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.416 Mackay model : 0.612 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.4588 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.023 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.33 Log Koc: 1.482 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: 0.94 (estimated) Volatilization from Water: Henry LC: 1.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.223E+009 hours (2.176E+008 days) Half-Life from Model Lake : 5.698E+010 hours (2.374E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 7.42e-006 3.88 1000 Water 35.1 360 1000 Soil 64.9 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 606 hr
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