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(4,5-Dibromo-6-oxo-1(6H)-pyridazinyl)methyl 2,6-difluorobenzoate
c1cc(c(c(c1)F)C(=O)OCn2c(=O)c(c(cn2)Br)Br)F
InChI=1S/C12H6Br2F2N2O3/c13-6-4-17-18(11(19)10(6)14)5-21-12(20)9-7(15)2-1-3-8(9)16/h1-4H,5H2
RFXMJZHGUDWYTG-UHFFFAOYSA-N
CSID:1216364, http://www.chemspider.com/Chemical-Structure.1216364.html (accessed 20:32, Aug 8, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.34 (Adapted Stein & Brown method) Melting Pt (deg C): 190.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-009 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 24.5 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2104.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.810E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -9.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9924 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6464 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1093 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5053 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): 5.73E-005 Pa (4.3E-007 mm Hg) Log Koa (Koawin est ): 11.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0523 Octanol/air (Koa) model: 0.125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.654 Mackay model : 0.807 Octanol/air (Koa) model: 0.909 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6586 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.815 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.022295 E-17 cm3/molecule-sec Half-Life = 51.402 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2205 Log Koc: 3.343 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.773E-001 L/mol-sec Kb Half-Life at pH 8: 28.926 days Kb Half-Life at pH 7: 289.256 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.056 (BCF = 11.38) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 9.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.315E+008 hours (5.478E+006 days) Half-Life from Model Lake : 1.434E+009 hours (5.976E+007 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.000117 9.55 1000 Water 16.4 4.32e+003 1000 Soil 83.5 8.64e+003 1000 Sediment 0.0996 3.89e+004 0 Persistence Time: 3.88e+003 hr
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