Try beta.chemspider
4-Pyridinylmethanesulfonyl chloride
c1cnccc1CS(=O)(=O)Cl
InChI=1S/C6H6ClNO2S/c7-11(9,10)5-6-1-3-8-4-2-6/h1-4H,5H2
GSXAZLRAMNDMDB-UHFFFAOYSA-N
CSID:3017325, http://www.chemspider.com/Chemical-Structure.3017325.html (accessed 15:04, Apr 30, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.23 (Adapted Stein & Brown method) Melting Pt (deg C): 85.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000595 (Modified Grain method) Subcooled liquid VP: 0.00226 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): 2.837e+004 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 4.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.288E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -6.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5017 Biowin2 (Non-Linear Model) : 0.2058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5615 (weeks-months) Biowin4 (Primary Survey Model) : 3.5525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0857 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0881 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): 0.301 Pa (0.00226 mm Hg) Log Koa (Koawin est ): 8.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-006 Octanol/air (Koa) model: 8E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000359 Mackay model : 0.000796 Octanol/air (Koa) model: 0.00636 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2046 E-12 cm3/molecule-sec Half-Life = 1.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.644 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 265.3 Log Koc: 2.424 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 = 0.680 (BCF = 4.786) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 4.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.751E+005 hours (7294 days) Half-Life from Model Lake : 1.91E+006 hours (7.957E+004 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.0466 31.3 1000 Water 27.4 900 1000 Soil 72.5 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.28e+003 hr
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