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Search term: MF = 'C_{17}H_{44}N_{2}O_{2}Si_{4}'
ChemSpider 2D Image | Trimethylsilyl N~2~,N~5~,N~5~-tris(trimethylsilyl)ornithinate | C17H44N2O2Si4

Trimethylsilyl N2,N5,N5-tris(trimethylsilyl)ornithinate

  • Molecular FormulaC17H44N2O2Si4
  • Average mass420.885 Da
  • Monoisotopic mass420.247986 Da
  • ChemSpider ID511429

More details:

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

N2,N5,N5-Tris(triméthylsilyl)ornithinate de triméthylsilyle [French] [ACD/IUPAC Name]
Ornithine, N2,N5,N5-tris(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl N2,N5,N5-tris(trimethylsilyl)ornithinate [ACD/IUPAC Name]
Trimethylsilyl-N2,N5,N5-tris(trimethylsilyl)ornithinat [German] [ACD/IUPAC Name]
DL-Ornithine, N,N,N'-tris(trimethylsilyl)-, trimethylsilyl ester
L-Ornithine, N2,N5,N5-tris(trimethylsilyl)-, trimethylsilyl ester
L-Ornithine, tetrakis-(N5,N5,N2,O-TMS)
N,N',N',O-Tetra-(trimethylsilyl)ornithine
Ornithine N5,N5,N2,O-tetra-TMS
Ornithine, tetra(trimethylsilyl)-
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1702 (estimated with error: 89) NIST Spectra mainlib_333139, mainlib_141299, replib_283868

    • Retention Index (Linear):

      1814.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 70 C; End T: 320 C; End time: 2 min; Start time: 2 min; CAS no: 55556702; Active phase: DB-5MS; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Jonsson, P.; Johansson, A.I.; Gullberg, J.; Trygg, J.; Jiye, A.; Grung, B.; Marklund, S.; Sjostrom, M.; Antti, H.; Moritz, T., High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses, Anal. Chem., 77, 2005, 5635-5642.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 383.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.6±30.7 °C
Index of Refraction: 1.441
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 14.87
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 16.22
Polar Surface Area: 42 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 472.0±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0002  (Modified Grain method)
    Subcooled liquid VP: 0.000498 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):  0.01945
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002508 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 :   2.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.695E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -5.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4375
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2067
 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):  0.0664 Pa (0.000498 mm Hg)
  Log Koa (Koawin est  ): 11.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-005 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00163 
       Mackay model           :  0.0036 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1847 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.561E+004
      Log Koc:  4.933 

 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 = 3.869 (BCF = 7393)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5833  hours   (243 days)
    Half-Life from Model Lake :  6.38E+004  hours   (2658 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.159           11.6         1000       
   Water     4.25            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  56.5            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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