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- Double-bond stereo
- 2 of 2 defined stereocentres
Isopropyl (2E,4S,5S,6E)-2,5-bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-2,6-octadienoate
O=C(OC(C)C)C(/O[Si](C)(C(C)(C)C)C)=C\[C@@H]([C@@H](O[Si](C(C)(C)C)(C)C)/C=C/C)C
InChI=1S/C24H48O4Si2/c1-15-16-20(27-29(11,12)23(5,6)7)19(4)17-21(22(25)26-18(2)3)28-30(13,14)24(8,9)10/h15-20H,1-14H3/b16-15+,21-17+/t19-,20-/m0/s1
ILWYXWZQEFBEML-OPANTOSJSA-N
CSID:9457500, http://www.chemspider.com/Chemical-Structure.9457500.html (accessed 21:22, Jul 5, 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) = 8.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.39 (Adapted Stein & Brown method) Melting Pt (deg C): 109.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-006 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 3.121e-005 log Kow used: 8.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1749 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 : 1.38E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.046E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.94 (KowWin est) Log Kaw used: -0.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3364 Biowin2 (Non-Linear Model) : 0.0549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9056 (months ) Biowin4 (Primary Survey Model) : 3.1107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2956 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4927 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): 0.00237 Pa (1.78E-005 mm Hg) Log Koa (Koawin est ): 9.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00126 Octanol/air (Koa) model: 0.000379 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0437 Mackay model : 0.0918 Octanol/air (Koa) model: 0.0295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.1009 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 116.7009 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.284E+006 Log Koc: 6.359 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.150 (BCF = 141.4) log Kow used: 8.94 (estimated) Volatilization from Water: Henry LC: 0.0138 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.272 hours Half-Life from Model Lake : 204 hours (8.5 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0108 1.06 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.67e+003 hr
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