Try beta.chemspider
4-(Ethylsulfanyl)-2-methyl-5-(methylsulfonyl)benzoic acid
O=S(=O)(c1cc(c(cc1SCC)C)C(=O)O)C
InChI=1S/C11H14O4S2/c1-4-16-9-5-7(2)8(11(12)13)6-10(9)17(3,14)15/h5-6H,4H2,1-3H3,(H,12,13)
TWBDPEDCWLKOBZ-UHFFFAOYSA-N
CSID:8977595, http://www.chemspider.com/Chemical-Structure.8977595.html (accessed 02:29, Jul 8, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.80 (Adapted Stein & Brown method) Melting Pt (deg C): 180.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-008 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 562.7 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1188.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.284E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -10.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8485 Biowin2 (Non-Linear Model) : 0.8921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6059 (weeks-months) Biowin4 (Primary Survey Model) : 3.3911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3810 Biowin6 (MITI Non-Linear Model): 0.1263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4059 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): 0.000196 Pa (1.47E-006 mm Hg) Log Koa (Koawin est ): 12.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0153 Octanol/air (Koa) model: 0.308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.356 Mackay model : 0.55 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7672 E-12 cm3/molecule-sec Half-Life = 0.909 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102 Log Koc: 2.009 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 = 0.500 (BCF = 3.162) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 1.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.063E+008 hours (3.776E+007 days) Half-Life from Model Lake : 9.887E+009 hours (4.12E+008 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.96e-005 21.8 1000 Water 28.1 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.29e+003 hr
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