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- Double-bond stereo
- 2 of 2 defined stereocentres
Ethyl (2E,4R,5R)-5-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-hydroxy-2-hexenoate
CCOC(=O)/C=C/[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)O
InChI=1S/C14H28O4Si/c1-8-17-13(16)10-9-12(15)11(2)18-19(6,7)14(3,4)5/h9-12,15H,8H2,1-7H3/b10-9+/t11-,12-/m1/s1
RXPVQCWVKQYMHW-CZHKVUGUSA-N
CSID:9667814, http://www.chemspider.com/Chemical-Structure.9667814.html (accessed 10:54, May 14, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.38 (Adapted Stein & Brown method) Melting Pt (deg C): 73.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-005 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 61.02 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10265 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Silanes (alkoxy) Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.895E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -6.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7592 Biowin2 (Non-Linear Model) : 0.9158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6498 (weeks-months) Biowin4 (Primary Survey Model) : 3.6365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3898 Biowin6 (MITI Non-Linear Model): 0.1780 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2033 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): 0.00551 Pa (4.13E-005 mm Hg) Log Koa (Koawin est ): 9.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000545 Octanol/air (Koa) model: 0.00221 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0193 Mackay model : 0.0418 Octanol/air (Koa) model: 0.15 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.4175 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.0775 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.670 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): 0.0305 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.8 Log Koc: 2.320 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 = 1.897 (BCF = 78.94) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 6.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.561E+005 hours (6504 days) Half-Life from Model Lake : 1.703E+006 hours (7.096E+004 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.0393 5.06 1000 Water 13 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.695 8.1e+003 0 Persistence Time: 1.61e+003 hr
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