2-Methyl-3-[(trimethylsilyl)oxy]-4,5-bis{[(trimethylsilyl)oxy]methyl}pyridine

Molecular FormulaC₁₇H₃₅NO₃Si₃
Average mass385.721 Da
Monoisotopic mass385.192474 Da
ChemSpider ID452749

More details:

Names and Synonyms
Database ID(s)

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

2-Methyl-3-[(trimethylsilyl)oxy]-4,5-bis{[(trimethylsilyl)oxy]methyl}pyridin [German] [ACD/IUPAC Name]

2-Methyl-3-[(trimethylsilyl)oxy]-4,5-bis{[(trimethylsilyl)oxy]methyl}pyridine [ACD/IUPAC Name]

2-Méthyl-3-[(triméthylsilyl)oxy]-4,5-bis{[(triméthylsilyl)oxy]méthyl}pyridine [French] [ACD/IUPAC Name]

Pyridine, 2-methyl-3-(trimethylsilyloxy)-4,5-bis-[(trimethylsilyloxy)methyl]-

Pyridine, 2-methyl-3-[(trimethylsilyl)oxy]-4,5-bis[[(trimethylsilyl)oxy]methyl]- [ACD/Index Name]

2-Methyl-3-[(trimethylsilyl)oxy]-4,5-bis([(trimethylsilyl)oxy]methyl)pyridine

Pyridoxine (3TMS)-

Pyridoxine, tris(trimethylsilyl) ether

Pyridoxine-triTMS

Vitamin B6, tris(trimethylsilyl)-

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

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography

Retention Index (Kovats):

1880 (estimated with error: 89) NIST Spectra mainlib_352603, replib_116082, replib_79518

Retention Index (Normal Alkane):

Retention Index (Linear):

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

Density:	0.9±0.1 g/cm³
Boiling Point:	382.1±42.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	60.6±3.0 kJ/mol
Flash Point:	184.9±27.9 °C
Index of Refraction:	1.464
Molar Refractivity:	112.4±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	1.31
ACD/LogD (pH 5.5):	2.00
ACD/BCF (pH 5.5):	15.43
ACD/KOC (pH 5.5):	188.81
ACD/LogD (pH 7.4):	2.39
ACD/BCF (pH 7.4):	38.77
ACD/KOC (pH 7.4):	474.54
Polar Surface Area:	41 Å²
Polarizability:	44.6±0.5 10^-24cm³
Surface Tension:	24.3±3.0 dyne/cm
Molar Volume:	407.5±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  0.01502
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5318.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.393E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -4.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4640
   Biowin2 (Non-Linear Model)     :   0.0285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0577  (months      )
   Biowin4 (Primary Survey Model) :   3.2040  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5269
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2791
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0205 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.996E+005
      Log Koc:  5.602 

 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 = 4.166 (BCF = 1.467e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2266  hours   (94.4 days)
    Half-Life from Model Lake : 2.488E+004  hours   (1037 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0857          9.16         1000       
   Water     2.2             1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

Click to predict properties on the Chemicalize site

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2-Methyl-3-[(trimethylsilyl)oxy]-4,5-bis{[(trimethylsilyl)oxy]methyl}pyridine

More details:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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