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- 1 of 1 defined stereocentres
Trimethylsilyl N-(trimethylsilyl)-L-phenylalaninate
C[Si](C)(C)OC(=O)[C@@H](N[Si](C)(C)C)Cc1ccccc1
InChI=1S/C15H27NO2Si2/c1-19(2,3)16-14(15(17)18-20(4,5)6)12-13-10-8-7-9-11-13/h7-11,14,16H,12H2,1-6H3/t14-/m0/s1
DWNFNBPPSFIIBG-AWEZNQCLSA-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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.16 (Adapted Stein & Brown method) Melting Pt (deg C): 83.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000133 (Modified Grain method) Subcooled liquid VP: 0.000481 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): 1.124 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1445 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 : 3.63E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.820E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -3.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7829 Biowin2 (Non-Linear Model) : 0.7289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4622 (weeks-months) Biowin4 (Primary Survey Model) : 3.3375 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2716 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1880 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): 0.0641 Pa (0.000481 mm Hg) Log Koa (Koawin est ): 8.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E-005 Octanol/air (Koa) model: 7.57E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00169 Mackay model : 0.00373 Octanol/air (Koa) model: 0.00602 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7709 E-12 cm3/molecule-sec Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.32E+004 Log Koc: 4.120 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 = 2.891 (BCF = 777.2) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 3.63E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 285.6 hours (11.9 days) Half-Life from Model Lake : 3263 hours (136 days) Removal In Wastewater Treatment: Total removal: 64.14 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.49 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.561 18.6 1000 Water 14.1 900 1000 Soil 70.2 1.8e+003 1000 Sediment 15.2 8.1e+003 0 Persistence Time: 1.25e+003 hr
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