6-Methyl-2,3,4,5,6,7-hexahydro-1-benzothiophene 1,1-dioxide
CC1CCC2=C(C1)S(=O)(=O)CC2
InChI=1S/C9H14O2S/c1-7-2-3-8-4-5-12(10,11)9(8)6-7/h7H,2-6H2,1H3
SWBMLLSVOAAFRI-UHFFFAOYSA-N
CSID:290699, http://www.chemspider.com/Chemical-Structure.290699.html (accessed 10:19, Mar 29, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.49 (Adapted Stein & Brown method) Melting Pt (deg C): 79.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000975 (Modified Grain method) Subcooled liquid VP: 0.00323 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): 2254 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5587.1 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 : 3.07E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.060E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -2.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6589 Biowin2 (Non-Linear Model) : 0.5899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7875 (weeks ) Biowin4 (Primary Survey Model) : 3.5790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2695 Biowin6 (MITI Non-Linear Model): 0.1444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1959 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): 0.431 Pa (0.00323 mm Hg) Log Koa (Koawin est ): 4.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E-006 Octanol/air (Koa) model: 7.6E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000252 Mackay model : 0.000557 Octanol/air (Koa) model: 6.08E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2831 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.000404 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 401.3 Log Koc: 2.604 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 = 0.524 (BCF = 3.339) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 3.07E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 27.42 hours (1.143 days) Half-Life from Model Lake : 413.6 hours (17.23 days) Removal In Wastewater Treatment: Total removal: 3.63 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 1.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0802 0.449 1000 Water 37.8 360 1000 Soil 62.1 720 1000 Sediment 0.0945 3.24e+003 0 Persistence Time: 339 hr
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