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4-(4-Bromo-6-hydroxy-2(1H)-quinolinylidene)-2,6-difluoro-2,5-cyclohexadien-1-one
F/C3=C/C(=C2\C=C(\Br)c1c(ccc(O)c1)N2)/C=C(/F)C3=O
InChI=1S/C15H8BrF2NO2/c16-10-6-14(7-3-11(17)15(21)12(18)4-7)19-13-2-1-8(20)5-9(10)13/h1-6,19-20H
NKAVESAAUXLPGY-UHFFFAOYSA-N
CSID:9339072, http://www.chemspider.com/Chemical-Structure.9339072.html (accessed 12:53, Apr 24, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.74 (Adapted Stein & Brown method) Melting Pt (deg C): 186.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-009 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 40.27 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.646E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -12.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4226 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3489 (weeks-months) Biowin4 (Primary Survey Model) : 3.2842 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1365 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0993 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): 1.51E-005 Pa (1.13E-007 mm Hg) Log Koa (Koawin est ): 14.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.199 Octanol/air (Koa) model: 106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.878 Mackay model : 0.941 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.4539 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.359 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.500800 E-17 cm3/molecule-sec Half-Life = 0.764 Days (at 7E11 mol/cm3) Half-Life = 18.326 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5840 Log Koc: 3.766 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 = 1.260 (BCF = 18.21) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 2.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.466E+010 hours (2.278E+009 days) Half-Life from Model Lake : 5.963E+011 hours (2.485E+010 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 1.78e-006 2.37 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.67e+003 hr
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