3-[(4-Fluorobenzyl)amino]-6-(trifluoromethyl)-2-quinoxalinecarboxylic acid
c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)F
InChI=1S/C17H11F4N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)
HUDWVBGXXJRCNV-UHFFFAOYSA-N
CSID:346428, http://www.chemspider.com/Chemical-Structure.346428.html (accessed 17:18, Mar 28, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.89 (Adapted Stein & Brown method) Melting Pt (deg C): 198.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.2357 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4487 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 : 3.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.098E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -12.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8137 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4249 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9591 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0840 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1485 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 17.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 1.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8455 E-12 cm3/molecule-sec Half-Life = 0.833 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.946E+004 Log Koc: 4.289 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: 5.07 (estimated) Volatilization from Water: Henry LC: 3.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.074E+011 hours (1.281E+010 days) Half-Life from Model Lake : 3.354E+012 hours (1.397E+011 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 4.11e-008 20 1000 Water 2.78 4.32e+003 1000 Soil 81.5 8.64e+003 1000 Sediment 15.8 3.89e+004 0 Persistence Time: 9.65e+003 hr
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