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Ethyl 3-(chlorosulfonyl)-2-thiophenecarboxylate
CCOC(=O)c1c(ccs1)S(=O)(=O)Cl
InChI=1S/C7H7ClO4S2/c1-2-12-7(9)6-5(3-4-13-6)14(8,10)11/h3-4H,2H2,1H3
SHWWGFVYWZNBHA-UHFFFAOYSA-N
CSID:14170622, http://www.chemspider.com/Chemical-Structure.14170622.html (accessed 11:09, May 13, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.80 (Adapted Stein & Brown method) Melting Pt (deg C): 128.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000113 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): 51.38 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acid Chloride/Halide Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.849E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -5.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8005 Biowin2 (Non-Linear Model) : 0.9699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7765 (weeks ) Biowin4 (Primary Survey Model) : 3.7092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3644 Biowin6 (MITI Non-Linear Model): 0.1555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7635 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): 0.0151 Pa (0.000113 mm Hg) Log Koa (Koawin est ): 8.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000199 Octanol/air (Koa) model: 0.000182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00714 Mackay model : 0.0157 Octanol/air (Koa) model: 0.0143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3203 E-12 cm3/molecule-sec Half-Life = 4.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 55.316 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 71.1 Log Koc: 1.852 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.678 (BCF = 47.6) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 4.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.296E+004 hours (956.7 days) Half-Life from Model Lake : 2.506E+005 hours (1.044E+004 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.593 111 1000 Water 17.8 360 1000 Soil 81.3 720 1000 Sediment 0.352 3.24e+003 0 Persistence Time: 714 hr
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