Try beta.chemspider
3-Phenyl-2,3-dihydrothiophene 1,1-dioxide
c1ccc(cc1)C2CS(=O)(=O)C=C2
InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2
GMEWRVSTRDCOQR-UHFFFAOYSA-N
CSID:249219, http://www.chemspider.com/Chemical-Structure.249219.html (accessed 15:00, May 21, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.48 (Adapted Stein & Brown method) Melting Pt (deg C): 88.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00019 (Modified Grain method) Subcooled liquid VP: 0.000768 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): 4566 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1551.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.064E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -4.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8378 Biowin2 (Non-Linear Model) : 0.9326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7171 (weeks-months) Biowin4 (Primary Survey Model) : 3.5038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1977 Biowin6 (MITI Non-Linear Model): 0.1273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2287 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): 0.102 Pa (0.000768 mm Hg) Log Koa (Koawin est ): 5.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E-005 Octanol/air (Koa) model: 9.31E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00106 Mackay model : 0.00234 Octanol/air (Koa) model: 7.45E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.2880 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.880 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 815.7 Log Koc: 2.912 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 = 0.211 (BCF = 1.627) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 9.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 836.6 hours (34.86 days) Half-Life from Model Lake : 9244 hours (385.2 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.27 3.25 1000 Water 47.2 900 1000 Soil 52.4 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 610 hr
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