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3-Fluoro-4-methoxybenzenesulfonyl chloride
COc1ccc(cc1F)S(=O)(=O)Cl
InChI=1S/C7H6ClFO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,1H3
QIVDOYCKCLEKPL-UHFFFAOYSA-N
CSID:2054936, http://www.chemspider.com/Chemical-Structure.2054936.html (accessed 00:30, Jul 6, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.22 (Adapted Stein & Brown method) Melting Pt (deg C): 84.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000467 (Modified Grain method) Subcooled liquid VP: 0.00173 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): 57.55 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.399E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -4.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0375 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2377 (months ) Biowin4 (Primary Survey Model) : 3.6142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2815 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6482 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): 0.231 Pa (0.00173 mm Hg) Log Koa (Koawin est ): 7.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-005 Octanol/air (Koa) model: 1.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00047 Mackay model : 0.00104 Octanol/air (Koa) model: 0.00132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3814 E-12 cm3/molecule-sec Half-Life = 4.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 53.897 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174.9 Log Koc: 2.243 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 = 1.781 (BCF = 60.45) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 6.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1452 hours (60.5 days) Half-Life from Model Lake : 1.597E+004 hours (665.2 days) Removal In Wastewater Treatment: Total removal: 8.09 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.879 108 1000 Water 13.7 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.587 1.3e+004 0 Persistence Time: 1.81e+003 hr
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