- Double-bond stereo
1-{[(1E)-5,5-Dimethyl-1-hexen-3-yn-1-yl]sulfonyl}-4-methylbenzene
Cc1ccc(cc1)S(=O)(=O)/C=C/C#CC(C)(C)C
InChI=1S/C15H18O2S/c1-13-7-9-14(10-8-13)18(16,17)12-6-5-11-15(2,3)4/h6-10,12H,1-4H3/b12-6+
JGYXXPVUCXWIME-WUXMJOGZSA-N
CSID:1637613, http://www.chemspider.com/Chemical-Structure.1637613.html (accessed 20:17, Mar 28, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.51 (Adapted Stein & Brown method) Melting Pt (deg C): 139.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-006 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 20.44 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.948 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 : 1.89E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.324E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -4.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4934 Biowin2 (Non-Linear Model) : 0.1343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3324 (weeks-months) Biowin4 (Primary Survey Model) : 3.2472 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0872 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6374 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): 0.00484 Pa (3.63E-005 mm Hg) Log Koa (Koawin est ): 7.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00062 Octanol/air (Koa) model: 1.03E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0219 Mackay model : 0.0472 Octanol/air (Koa) model: 0.000822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.9961 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.8761 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.310 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.190 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.090500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.178000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.663 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.438 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9824 Log Koc: 3.992 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 = 2.000 (BCF = 99.97) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.89E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 503.4 hours (20.98 days) Half-Life from Model Lake : 5628 hours (234.5 days) Removal In Wastewater Treatment: Total removal: 13.35 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.07 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.115 2.6 1000 Water 18 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.33 8.1e+003 0 Persistence Time: 1.06e+003 hr
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