2,4-Dimethyl-1-[(2-methyl-2-propanyl)sulfonyl]benzene
Cc1ccc(c(c1)C)S(=O)(=O)C(C)(C)C
InChI=1S/C12H18O2S/c1-9-6-7-11(10(2)8-9)15(13,14)12(3,4)5/h6-8H,1-5H3
GBVPPBQTHGXZEL-UHFFFAOYSA-N
CSID:3364385, http://www.chemspider.com/Chemical-Structure.3364385.html (accessed 14:06, Apr 20, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.55 (Adapted Stein & Brown method) Melting Pt (deg C): 102.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-005 (Modified Grain method) Subcooled liquid VP: 0.000498 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): 84 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.067E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -3.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5652 Biowin2 (Non-Linear Model) : 0.3156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3372 (weeks-months) Biowin4 (Primary Survey Model) : 3.2307 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2152 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7667 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): 0.0664 Pa (0.000498 mm Hg) Log Koa (Koawin est ): 6.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E-005 Octanol/air (Koa) model: 1.77E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00163 Mackay model : 0.0036 Octanol/air (Koa) model: 0.000142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.6149 E-12 cm3/molecule-sec Half-Life = 2.959 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1479 Log Koc: 3.170 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 = 1.625 (BCF = 42.18) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 3.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 249.7 hours (10.4 days) Half-Life from Model Lake : 2850 hours (118.7 days) Removal In Wastewater Treatment: Total removal: 6.05 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.73 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.55 71 1000 Water 19 900 1000 Soil 79 1.8e+003 1000 Sediment 0.452 8.1e+003 0 Persistence Time: 1.05e+003 hr
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