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- Double-bond stereo
- 1 of 1 defined stereocentres
Ethyl (2E,4R)-4-[(triphenylsilyl)oxy]-2-hexenoate
O=C(OCC)\C=C\[C@H](O[Si](c1ccccc1)(c2ccccc2)c3ccccc3)CC
InChI=1S/C26H28O3Si/c1-3-22(20-21-26(27)28-4-2)29-30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22H,3-4H2,1-2H3/b21-20+/t22-/m1/s1
WFKPQUOJEUANJO-PAGUQTEISA-N
CSID:8630018, http://www.chemspider.com/Chemical-Structure.8630018.html (accessed 01:47, Jul 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.17 (Adapted Stein & Brown method) Melting Pt (deg C): 192.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 7.73E-008 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): 0.001717 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012222 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 : 1.74E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.310E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -6.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1077 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4848 (weeks-months) Biowin4 (Primary Survey Model) : 3.4903 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0011 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1890 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): 1.03E-005 Pa (7.73E-008 mm Hg) Log Koa (Koawin est ): 13.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.291 Octanol/air (Koa) model: 5.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.913 Mackay model : 0.959 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1231 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.7831 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.976 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.803 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.354E+007 Log Koc: 7.132 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.537 (BCF = 3.443e+004) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 1.74E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.868E+004 hours (2862 days) Half-Life from Model Lake : 7.494E+005 hours (3.123E+004 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0577 5.3 1000 Water 1.97 900 1000 Soil 31.7 1.8e+003 1000 Sediment 66.3 8.1e+003 0 Persistence Time: 3.25e+003 hr
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