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2,6-Bis(2-methyl-2-propanyl)-4-[(1-phenylethyl)sulfonyl]phenol
O=S(=O)(c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(c2ccccc2)C
InChI=1S/C22H30O3S/c1-15(16-11-9-8-10-12-16)26(24,25)17-13-18(21(2,3)4)20(23)19(14-17)22(5,6)7/h8-15,23H,1-7H3
KXBUYTRBDDIZNI-UHFFFAOYSA-N
CSID:9569622, http://www.chemspider.com/Chemical-Structure.9569622.html (accessed 15:15, Jun 16, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.53 (Adapted Stein & Brown method) Melting Pt (deg C): 200.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-010 (Modified Grain method) Subcooled liquid VP: 1.88E-008 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): 0.6334 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.077E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -8.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4453 Biowin2 (Non-Linear Model) : 0.0453 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0256 (months ) Biowin4 (Primary Survey Model) : 3.0451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1520 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7254 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): 2.51E-006 Pa (1.88E-008 mm Hg) Log Koa (Koawin est ): 13.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2 Octanol/air (Koa) model: 9.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4619 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.714 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.609E+005 Log Koc: 5.881 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 = 2.836 (BCF = 685.9) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 9.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+007 hours (5.093E+005 days) Half-Life from Model Lake : 1.333E+008 hours (5.556E+006 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0181 11.4 1000 Water 5.63 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 25.3 1.3e+004 0 Persistence Time: 3.56e+003 hr
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