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- Double-bond stereo
Trimethylsilyl (2E)-3-(3,4-dimethoxyphenyl)acrylate
COc1ccc(cc1OC)/C=C/C(=O)O[Si](C)(C)C
InChI=1S/C14H20O4Si/c1-16-12-8-6-11(10-13(12)17-2)7-9-14(15)18-19(3,4)5/h6-10H,1-5H3/b9-7+
XURFXZGYZJXCEH-VQHVLOKHSA-N
CSID:4527011, http://www.chemspider.com/Chemical-Structure.4527011.html (accessed 04:53, Apr 24, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.36 (Adapted Stein & Brown method) Melting Pt (deg C): 97.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-005 (Modified Grain method) Subcooled liquid VP: 0.000344 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): 9.49 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.778 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 : 2.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.620E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -4.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8779 Biowin2 (Non-Linear Model) : 0.9714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4633 (weeks-months) Biowin4 (Primary Survey Model) : 3.5974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3075 Biowin6 (MITI Non-Linear Model): 0.0825 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3609 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): 0.0459 Pa (0.000344 mm Hg) Log Koa (Koawin est ): 8.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E-005 Octanol/air (Koa) model: 0.000133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00236 Mackay model : 0.00521 Octanol/air (Koa) model: 0.0105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3360 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 41.9960 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.263 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.056 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): 0.00378 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 698.8 Log Koc: 2.844 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 = 2.208 (BCF = 161.4) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 2.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3606 hours (150.3 days) Half-Life from Model Lake : 3.948E+004 hours (1645 days) Removal In Wastewater Treatment: Total removal: 21.13 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.195 5.22 1000 Water 16.9 900 1000 Soil 80.5 1.8e+003 1000 Sediment 2.38 8.1e+003 0 Persistence Time: 1.12e+003 hr
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