Try beta.chemspider
- 1 of 1 defined stereocentres
2-(Trimethylsilyl)ethyl (2S)-2-(fluorocarbonyl)-2-(methoxymethyl)-5,6-dimethyl-5-heptenoate
O=C(OCC[Si](C)(C)C)[C@](C(F)=O)(CCC(=C(/C)C)\C)COC
InChI=1S/C17H31FO4Si/c1-13(2)14(3)8-9-17(12-21-4,15(18)19)16(20)22-10-11-23(5,6)7/h8-12H2,1-7H3/t17-/m1/s1
RUVYHKKXJJTEFV-QGZVFWFLSA-N
CSID:9523505, http://www.chemspider.com/Chemical-Structure.9523505.html (accessed 02:57, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.01 (Adapted Stein & Brown method) Melting Pt (deg C): 94.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-005 (Modified Grain method) Subcooled liquid VP: 0.000155 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): 2.123 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.044E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -4.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2255 Biowin2 (Non-Linear Model) : 0.0481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3528 (weeks-months) Biowin4 (Primary Survey Model) : 3.4136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3614 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0106 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): 0.0207 Pa (0.000155 mm Hg) Log Koa (Koawin est ): 8.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000145 Octanol/air (Koa) model: 3.54E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00522 Mackay model : 0.0115 Octanol/air (Koa) model: 0.00282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.6373 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.900 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 257.9 Log Koc: 2.411 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 = 2.443 (BCF = 277.4) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 2.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 536.2 hours (22.34 days) Half-Life from Model Lake : 6005 hours (250.2 days) Removal In Wastewater Treatment: Total removal: 33.91 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.48 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.009 0.203 1000 Water 16.8 900 1000 Soil 78.4 1.8e+003 1000 Sediment 4.78 8.1e+003 0 Persistence Time: 1.1e+003 hr
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