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- Double-bond stereo
Trimethylsilyl (2E)-3-{4-methoxy-3-[(trimethylsilyl)oxy]phenyl}acrylate
COc1ccc(cc1O[Si](C)(C)C)/C=C/C(=O)O[Si](C)(C)C
InChI=1S/C16H26O4Si2/c1-18-14-10-8-13(12-15(14)19-21(2,3)4)9-11-16(17)20-22(5,6)7/h8-12H,1-7H3/b11-9+
IEURTUWAIZAUOF-PKNBQFBNSA-N
CSID:4509742, http://www.chemspider.com/Chemical-Structure.4509742.html (accessed 09:46, May 4, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.85 (Adapted Stein & Brown method) Melting Pt (deg C): 109.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000119 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): 0.04774 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.633E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -3.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7183 Biowin2 (Non-Linear Model) : 0.6105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3929 (weeks-months) Biowin4 (Primary Survey Model) : 3.4364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0599 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0238 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): 0.0159 Pa (0.000119 mm Hg) Log Koa (Koawin est ): 9.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000189 Octanol/air (Koa) model: 0.00138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00678 Mackay model : 0.0149 Octanol/air (Koa) model: 0.0994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9552 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 41.6152 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.295 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.25E+004 Log Koc: 4.097 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 = 3.972 (BCF = 9383) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 5.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 212.7 hours (8.862 days) Half-Life from Model Lake : 2475 hours (103.1 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.0937 5.27 1000 Water 3.81 900 1000 Soil 34.6 1.8e+003 1000 Sediment 61.5 8.1e+003 0 Persistence Time: 2.51e+003 hr
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