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- Double-bond stereo
Trimethylsilyl (2E)-3-(4-methoxyphenyl)-2-[(trimethylsilyl)oxy]acrylate
COc1ccc(cc1)/C=C(\C(=O)O[Si](C)(C)C)/O[Si](C)(C)C
InChI=1S/C16H26O4Si2/c1-18-14-10-8-13(9-11-14)12-15(19-21(2,3)4)16(17)20-22(5,6)7/h8-12H,1-7H3/b15-12+
IAKVNQLFHQCXOF-NTCAYCPXSA-N
CSID:4523068, http://www.chemspider.com/Chemical-Structure.4523068.html (accessed 22:54, Jun 3, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.68 (Adapted Stein & Brown method) Melting Pt (deg C): 95.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-005 (Modified Grain method) Subcooled liquid VP: 0.000142 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): 0.2258 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 266.5 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 : 5.68E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.780E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -2.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.914 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) : -0.0579 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0019 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): 0.0189 Pa (0.000142 mm Hg) Log Koa (Koawin est ): 7.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000158 Octanol/air (Koa) model: 2.01E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00569 Mackay model : 0.0125 Octanol/air (Koa) model: 0.00161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3594 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.451 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.0091 (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 = 3.364 (BCF = 2312) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 5.68E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.84 hours Half-Life from Model Lake : 381.7 hours (15.9 days) Removal In Wastewater Treatment: Total removal: 84.89 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.124 3.57 1000 Water 8.37 900 1000 Soil 56.9 1.8e+003 1000 Sediment 34.6 8.1e+003 0 Persistence Time: 1.52e+003 hr
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