Try beta.chemspider
3-Chloro-1-benzothiophene-2-carboxylic acid 1,1-dioxide
c1ccc2c(c1)C(=C(S2(=O)=O)C(=O)O)Cl
InChI=1S/C9H5ClO4S/c10-7-5-3-1-2-4-6(5)15(13,14)8(7)9(11)12/h1-4H,(H,11,12)
KAEKYMDYNFGGKM-UHFFFAOYSA-N
CSID:320387, http://www.chemspider.com/Chemical-Structure.320387.html (accessed 03:48, May 1, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.55 (Adapted Stein & Brown method) Melting Pt (deg C): 163.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-007 (Modified Grain method) Subcooled liquid VP: 1.07E-005 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): 9990 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6218.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones-acid Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -10.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5924 Biowin2 (Non-Linear Model) : 0.1578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8500 (weeks ) Biowin4 (Primary Survey Model) : 3.7797 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1994 Biowin6 (MITI Non-Linear Model): 0.0276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6265 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): 0.00143 Pa (1.07E-005 mm Hg) Log Koa (Koawin est ): 10.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0021 Octanol/air (Koa) model: 0.0218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0706 Mackay model : 0.144 Octanol/air (Koa) model: 0.635 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0119 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.345 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.603600 E-17 cm3/molecule-sec Half-Life = 0.318 Days (at 7E11 mol/cm3) Half-Life = 7.632 Hrs Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.17 Log Koc: 1.401 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 = 0.500 (BCF = 3.162) log Kow used: 0.94 (estimated) Volatilization from Water: Henry LC: 2.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.816E+008 hours (1.59E+007 days) Half-Life from Model Lake : 4.163E+009 hours (1.734E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.92e-005 4.45 1000 Water 35.1 360 1000 Soil 64.9 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 606 hr
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