ChemSpider 2D Image | Trimethylsilyl N~2~,N~5~-bis(trimethylsilyl)ornithinate | C14H36N2O2Si3

Trimethylsilyl N2,N5-bis(trimethylsilyl)ornithinate

  • Molecular FormulaC14H36N2O2Si3
  • Average mass348.704 Da
  • Monoisotopic mass348.208466 Da
  • ChemSpider ID453705

More details:

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

N2,N5-Bis(triméthylsilyl)ornithinate de triméthylsilyle [French] [ACD/IUPAC Name]
Ornithine, N2,N5-bis(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl N2,N5-bis(trimethylsilyl)ornithinate [ACD/IUPAC Name]
Trimethylsilyl-N2,N5-bis(trimethylsilyl)ornithinat [German] [ACD/IUPAC Name]
L-Ornithine, N,N'-bis(trimethylsilyl)-, trimethylsilyl ester
N,N',O-tris-(Trimethylsilyl)ornithine
Ornithine, N,N',O-tris-TMS
Ornithine, N2,N5-bis(trimethylsilyl)-, trimethylsilyl ester, L-
Ornithine, tri-TMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1643 (estimated with error: 89) NIST Spectra mainlib_333140, replib_141392

    • Retention Index (Linear):

      1596.2 (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: 24595708; 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
      1624 (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: 290 C; End time: 8 min; Start time: 1 min; CAS no: 24595708; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Simplified screening for organic acidemia using GC/MS and dried urine filter paper: a study on neonatal mass screening, Early Hum. Dev., 58, 2000, 41-55.) 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: 324.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.3±25.1 °C
Index of Refraction: 1.438
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 388.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000364  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  1.272
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8837 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 :   4.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -5.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.1253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2240
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0321
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 10.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  0.00313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7359 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.161E+004
      Log Koc:  4.065 

 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 = 2.632 (BCF = 428.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.667E+004  hours   (1111 days)
    Half-Life from Model Lake : 2.911E+005  hours   (1.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.167           11.8         1000       
   Water     12.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  6.42            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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