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4-[(3-Methylphenyl)sulfonyl]-4-phenyl-2-butanone
Cc1cccc(c1)S(=O)(=O)C(CC(=O)C)c2ccccc2
InChI=1S/C17H18O3S/c1-13-7-6-10-16(11-13)21(19,20)17(12-14(2)18)15-8-4-3-5-9-15/h3-11,17H,12H2,1-2H3
BGMLSFFEEDHWND-UHFFFAOYSA-N
CSID:3655086, http://www.chemspider.com/Chemical-Structure.3655086.html (accessed 05:45, Jul 9, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.54 (Adapted Stein & Brown method) Melting Pt (deg C): 160.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-008 (Modified Grain method) Subcooled liquid VP: 1.87E-006 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): 167.4 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.830E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -8.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7932 Biowin2 (Non-Linear Model) : 0.6543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4556 (weeks-months) Biowin4 (Primary Survey Model) : 3.3256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0858 Biowin6 (MITI Non-Linear Model): 0.0366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5888 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 10.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.00895 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.417 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8286 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4465 Log Koc: 3.650 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 = 0.969 (BCF = 9.319) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 9.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.025E+007 hours (4.272E+005 days) Half-Life from Model Lake : 1.119E+008 hours (4.66E+006 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.00138 3.9 1000 Water 20.2 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.0971 8.1e+003 0 Persistence Time: 1.5e+003 hr
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