ChemSpider 2D Image | tert-Butyl(dimethyl)silyl 2,6-bis([tert-butyl(dimethyl)silyl]amino)hexanoate | C24H56N2O2Si3

tert-Butyl(dimethyl)silyl 2,6-bis([tert-butyl(dimethyl)silyl]amino)hexanoate

  • Molecular FormulaC24H56N2O2Si3
  • Average mass488.970 Da
  • Monoisotopic mass488.364960 Da
  • ChemSpider ID481274

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Dimethyl(2-methyl-2-propanyl)silyl N2,N6-bis[dimethyl(2-methyl-2-propanyl)silyl]lysinate [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)silyl-N2,N6-bis[dimethyl(2-methyl-2-propanyl)silyl]lysinat [German] [ACD/IUPAC Name]
Lysine, N2,N6-bis[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester [ACD/Index Name]
N2,N6-Bis[diméthyl(2-méthyl-2-propanyl)silyl]lysinate de diméthyl(2-méthyl-2-propanyl)silyle [French] [ACD/IUPAC Name]
tert-Butyl(dimethyl)silyl 2,6-bis([tert-butyl(dimethyl)silyl]amino)hexanoate
L-Lysine, N2,N6-bis(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester
Lysine triTBDMS
  • Gas Chromatography
    • Retention Index (Kovats):

      2384 (estimated with error: 89) NIST Spectra mainlib_333251, replib_378368, replib_378425, replib_143226
    • Retention Index (Linear):

      2359.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 107715991; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2381 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 300 C; End time: 15 min; Start time: 1 min; CAS no: 107715991; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 451.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±27.3 °C
Index of Refraction: 1.448
Molar Refractivity: 148.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 41.87
ACD/KOC (pH 5.5): 34.49
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 50.90
ACD/KOC (pH 7.4): 41.92
Polar Surface Area: 50 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 553.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  2.092e-005
       log Kow used: 8.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00061369 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 :   6.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.90  (KowWin est)
  Log Kaw used:  -4.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0370
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6819  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3866
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4221
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 13.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  6.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2057 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.111E+006
      Log Koc:  6.324 

 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 = 2.200 (BCF = 158.5)
       log Kow used: 8.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1862  hours   (77.6 days)
    Half-Life from Model Lake :  2.05E+004  hours   (854.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0372          10.6         1000       
   Water     0.738           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.9            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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