Try beta.chemspider
2,3,4-Trichlorobenzenesulfonyl chloride
c1cc(c(c(c1S(=O)(=O)Cl)Cl)Cl)Cl
InChI=1S/C6H2Cl4O2S/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H
JDAJYNHGBUXIKS-UHFFFAOYSA-N
CSID:33863, http://www.chemspider.com/Chemical-Structure.33863.html (accessed 15:33, Jun 16, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.09 (Adapted Stein & Brown method) Melting Pt (deg C): 119.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-005 (Modified Grain method) Subcooled liquid VP: 0.000203 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): 1.101 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 350.51 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 : 3.56E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.963E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -3.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0670 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9607 (months ) Biowin4 (Primary Survey Model) : 2.9478 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0858 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5616 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): 0.0271 Pa (0.000203 mm Hg) Log Koa (Koawin est ): 8.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000111 Octanol/air (Koa) model: 0.000125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00399 Mackay model : 0.00879 Octanol/air (Koa) model: 0.0099 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0602 E-12 cm3/molecule-sec Half-Life = 177.583 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 671.8 Log Koc: 2.827 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 = 3.054 (BCF = 1131) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 3.56E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 276.9 hours (11.54 days) Half-Life from Model Lake : 3161 hours (131.7 days) Removal In Wastewater Treatment: Total removal: 73.18 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.49 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.34 4.26e+003 1000 Water 9.48 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 21.7 1.3e+004 0 Persistence Time: 2.2e+003 hr
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