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4,5-Dimethyl-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
Cc1cc(c(cc1C)[Si](C)(C)C)OS(=O)(=O)C(F)(F)F
InChI=1S/C12H17F3O3SSi/c1-8-6-10(18-19(16,17)12(13,14)15)11(7-9(8)2)20(3,4)5/h6-7H,1-5H3
LWWMREXCZFYEMG-UHFFFAOYSA-N
CSID:9349879, http://www.chemspider.com/Chemical-Structure.9349879.html (accessed 13:32, Aug 7, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.81 (Adapted Stein & Brown method) Melting Pt (deg C): 114.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method) Subcooled liquid VP: 0.000206 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): 0.01761 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.585E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -2.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1811 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8152 (months ) Biowin4 (Primary Survey Model) : 2.9653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1062 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3370 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): 0.0275 Pa (0.000206 mm Hg) Log Koa (Koawin est ): 9.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 0.00076 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00393 Mackay model : 0.00866 Octanol/air (Koa) model: 0.0573 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5385 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.391E+004 Log Koc: 4.379 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 = 4.428 (BCF = 2.681e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 3.61E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 31.14 hours (1.298 days) Half-Life from Model Lake : 491.3 hours (20.47 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0392 3.69 1000 Water 1.78 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.36e+003 hr
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