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ChemSpider 2D Image | 3-Oxa-6-aza-2,7-disilaoctane, 2,2,7,7-tetramethyl-6-(trimethylsilyl)- | C11H31NOSi3

3-Oxa-6-aza-2,7-disilaoctane, 2,2,7,7-tetramethyl-6-(trimethylsilyl)-

  • Molecular FormulaC11H31NOSi3
  • Average mass277.626 Da
  • Monoisotopic mass277.171356 Da
  • ChemSpider ID461198

More details:






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

1,1,1-Trimethyl-N-(trimethylsilyl)-N-{2-[(trimethylsilyl)oxy]ethyl}silanamin [German] [ACD/IUPAC Name]
1,1,1-Trimethyl-N-(trimethylsilyl)-N-{2-[(trimethylsilyl)oxy]ethyl}silanamine [ACD/IUPAC Name]
1,1,1-Triméthyl-N-(triméthylsilyl)-N-{2-[(triméthylsilyl)oxy]éthyl}silanamine [French] [ACD/IUPAC Name]
3-Oxa-6-aza-2,7-disilaoctane, 2,2,7,7-tetramethyl-6-(trimethylsilyl)-
Silanamine, 1,1,1-trimethyl-N-(trimethylsilyl)-N-[2-[(trimethylsilyl)oxy]ethyl]- [ACD/Index Name]
5630-81-9 [RN]
Aminoethanol, O,N,N-tris-TMS
Ethanolamine, N,N-bis(trimethylsilyl)-, trimethylsilyl ether
Trimethyl-N-(trimethylsilyl)-N-(2-[(trimethylsilyl)oxy]ethyl)silanamine
  • Gas Chromatography
    • Retention Index (Kovats):

      970 (estimated with error: 89) NIST Spectra mainlib_352331, replib_24183, replib_366659
    • Retention Index (Linear):

      1281 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5630819; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1265.5 (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: 5630819; 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., 2008.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 252.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 106.4±27.9 °C
Index of Refraction: 1.425
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 7.98
ACD/KOC (pH 5.5): 20.25
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 20.25
Polar Surface Area: 12 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 19.2±3.0 dyne/cm
Molar Volume: 330.9±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):  203.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.297  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.323
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5708 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)
       Silamines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.265E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -2.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6154
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0113
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1719
 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):  36.3 Pa (0.272 mm Hg)
  Log Koa (Koawin est  ): 6.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-008 
       Octanol/air (Koa) model:  2.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-006 
       Mackay model           :  6.62E-006 
       Octanol/air (Koa) model:  0.000185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7559 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+004
      Log Koc:  4.136 

 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 = 2.633 (BCF = 429.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.21  hours
    Half-Life from Model Lake :      349.3  hours   (14.56 days)

 Removal In Wastewater Treatment:
    Total removal:              47.95  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.02  percent
    Total to Air:                1.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           6.62         1000       
   Water     13.6            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  6.89            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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