Trimethylsilyl N,1-bis(trimethylsilyl)histidinate
C[Si](C)(C)NC(Cc1cn(cn1)[Si](C)(C)C)C(=O)O[Si](C)(C)C
InChI=1S/C15H33N3O2Si3/c1-21(2,3)17-14(15(19)20-23(7,8)9)10-13-11-18(12-16-13)22(4,5)6/h11-12,14,17H,10H2,1-9H3
MEFLGORIMZDUEG-UHFFFAOYSA-N
CSID:461842, http://www.chemspider.com/Chemical-Structure.461842.html (accessed 19:21, Apr 16, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.67 (Adapted Stein & Brown method) Melting Pt (deg C): 134.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-006 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.2224 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Silamines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.441E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6253 Biowin2 (Non-Linear Model) : 0.1555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3029 (weeks-months) Biowin4 (Primary Survey Model) : 3.2429 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4799 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3586 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): 0.00187 Pa (1.4E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00161 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0549 Mackay model : 0.114 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.8292 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.299 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5535 Log Koc: 3.743 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 = 3.189 (BCF = 1545) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2.44E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 464.4 hours (19.35 days) Half-Life from Model Lake : 5228 hours (217.8 days) Removal In Wastewater Treatment: Total removal: 79.24 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.53 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.083 2.6 1000 Water 11.2 900 1000 Soil 60.2 1.8e+003 1000 Sediment 28.5 8.1e+003 0 Persistence Time: 1.45e+003 hr
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