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- Double-bond stereo
Methyl (2E,4E,6E)-8-cyano-3,7-dimethyl-8-[(trimethylsilyl)oxy]-2,4,6-octatrienoate
CC(=CC(=O)OC)C=CC=C(C)C(C#N)O[Si](C)(C)C
InChI=1S/C15H23NO3Si/c1-12(10-15(17)18-3)8-7-9-13(2)14(11-16)19-20(4,5)6/h7-10,14H,1-6H3/b8-7+,12-10+,13-9+
GNNXPMRZMTUTEX-YLQIKPOOSA-N
CSID:9165233, http://www.chemspider.com/Chemical-Structure.9165233.html (accessed 09:19, May 22, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.31 (Adapted Stein & Brown method) Melting Pt (deg C): 72.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-005 (Modified Grain method) Subcooled liquid VP: 8.38E-005 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): 4.781 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5366.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.407E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -1.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0890 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6085 (weeks-months) Biowin4 (Primary Survey Model) : 3.5881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2311 Biowin6 (MITI Non-Linear Model): 0.0417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0706 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): 0.0112 Pa (8.38E-005 mm Hg) Log Koa (Koawin est ): 5.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000268 Octanol/air (Koa) model: 9.42E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0096 Mackay model : 0.021 Octanol/air (Koa) model: 7.54E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7896 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.670 Min Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3014 Log Koc: 3.479 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.170 (BCF = 147.8) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 0.000342 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.681 hours Half-Life from Model Lake : 194.7 hours (8.112 days) Removal In Wastewater Treatment: Total removal: 29.32 percent Total biodegradation: 0.21 percent Total sludge adsorption: 18.07 percent Total to Air: 11.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0461 0.584 1000 Water 11.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.42 8.1e+003 0 Persistence Time: 917 hr
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