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- Double-bond stereo
Trimethyl[(1Z)-2-(phenylsulfanyl)-1,3-butadien-1-yl]silane
S(\C(=C/[Si](C)(C)C)\C=C)c1ccccc1
InChI=1S/C13H18SSi/c1-5-12(11-15(2,3)4)14-13-9-7-6-8-10-13/h5-11H,1H2,2-4H3/b12-11-
IVTOEVHNZRIEDK-QXMHVHEDSA-N
CSID:9228761, http://www.chemspider.com/Chemical-Structure.9228761.html (accessed 15:11, Apr 28, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.51 (Adapted Stein & Brown method) Melting Pt (deg C): 22.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00275 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.424 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.001E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -1.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7640 Biowin2 (Non-Linear Model) : 0.8144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7031 (weeks-months) Biowin4 (Primary Survey Model) : 3.5144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0818 Biowin6 (MITI Non-Linear Model): 0.0302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0443 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): 0.367 Pa (0.00275 mm Hg) Log Koa (Koawin est ): 6.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-006 Octanol/air (Koa) model: 1.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000295 Mackay model : 0.000654 Octanol/air (Koa) model: 0.00011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.0195 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.243E+004 Log Koc: 4.351 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 = 3.657 (BCF = 4536) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 0.002 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.011 hours Half-Life from Model Lake : 150.3 hours (6.263 days) Removal In Wastewater Treatment: Total removal: 90.71 percent Total biodegradation: 0.71 percent Total sludge adsorption: 86.88 percent Total to Air: 3.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0651 1.58 1000 Water 4.78 900 1000 Soil 54.1 1.8e+003 1000 Sediment 41 8.1e+003 0 Persistence Time: 1.59e+003 hr
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