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5-(4-Fluorophenyl)-6-oxo-1-phenyl-1,6-dihydro-4-pyridazinyl trifluoromethanesulfonate
FC(F)(F)S(=O)(=O)OC=2\C=N/N(c1ccccc1)C(=O)C=2c3ccc(F)cc3
InChI=1S/C17H10F4N2O4S/c18-12-8-6-11(7-9-12)15-14(27-28(25,26)17(19,20)21)10-22-23(16(15)24)13-4-2-1-3-5-13/h1-10H
HDSMHYXPCVVAOS-UHFFFAOYSA-N
CSID:8334206, http://www.chemspider.com/Chemical-Structure.8334206.html (accessed 23:33, Jun 3, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.22 (Adapted Stein & Brown method) Melting Pt (deg C): 218.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-008 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): 0.7789 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.119E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -9.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6520 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3857 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3646 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2348 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 13.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 10 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.1528 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.327 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.26E+005 Log Koc: 5.100 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 = 2.461 (BCF = 288.9) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 7.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+008 hours (6.568E+006 days) Half-Life from Model Lake : 1.72E+009 hours (7.165E+007 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.00111 1.41 1000 Water 4.14 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.31 3.89e+004 0 Persistence Time: 7.72e+003 hr
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