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- 2 of 2 defined stereocentres
Trimethylsilyl N-(trimethylsilyl)-L-isoleucinate
C[Si](C)(C)OC(=O)[C@@H](N[Si](C)(C)C)[C@@H](C)CC
InChI=1S/C12H29NO2Si2/c1-9-10(2)11(13-16(3,4)5)12(14)15-17(6,7)8/h10-11,13H,9H2,1-8H3/t10-,11-/m0/s1
JQJPJSDLFYVVEY-QWRGUYRKSA-N
Date of deprecation: 11:04, Feb 21, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.51 (Adapted Stein & Brown method) Melting Pt (deg C): 24.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0238 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.244 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Silamines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.660E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -2.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6164 Biowin2 (Non-Linear Model) : 0.2882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5903 (weeks-months) Biowin4 (Primary Survey Model) : 3.4502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1562 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1062 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): 3.12 Pa (0.0234 mm Hg) Log Koa (Koawin est ): 6.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E-007 Octanol/air (Koa) model: 1.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.47E-005 Mackay model : 7.69E-005 Octanol/air (Koa) model: 0.000102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1954 E-12 cm3/molecule-sec Half-Life = 0.877 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.58E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1845 Log Koc: 3.266 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 = 2.653 (BCF = 450.1) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 0.000105 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.95 hours Half-Life from Model Lake : 258.6 hours (10.78 days) Removal In Wastewater Treatment: Total removal: 49.80 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.78 percent Total to Air: 2.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.933 21 1000 Water 12.3 900 1000 Soil 80.2 1.8e+003 1000 Sediment 6.54 8.1e+003 0 Persistence Time: 1.07e+003 hr
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