ChemSpider 2D Image | 1,1,1-Trimethyl-N-[(2-methyl-3-[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}-4-pyridinyl)methyl]silanamine | C17H36N2O2Si3

1,1,1-Trimethyl-N-[(2-methyl-3-[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}-4-pyridinyl)methyl]silanamine

  • Molecular FormulaC17H36N2O2Si3
  • Average mass384.736 Da
  • Monoisotopic mass384.208466 Da
  • ChemSpider ID461879

More details:

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

1,1,1-Trimethyl-N-[(2-methyl-3-[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}-4-pyridinyl)methyl]silanamin [German] [ACD/IUPAC Name]
1,1,1-Trimethyl-N-[(2-methyl-3-[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}-4-pyridinyl)methyl]silanamine [ACD/IUPAC Name]
1,1,1-Triméthyl-N-[(2-méthyl-3-[(triméthylsilyl)oxy]-5-{[(triméthylsilyl)oxy]méthyl}-4-pyridinyl)méthyl]silanamine [French] [ACD/IUPAC Name]
4-Pyridinemethanamine, 2-methyl-N-(trimethylsilyl)-3-[(trimethylsilyl)oxy]-5-[[(trimethylsilyl)oxy]methyl]- [ACD/Index Name]
Pyridoxamine, TMS

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

Density: 0.9±0.1 g/cm3
Boiling Point: 386.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.5±27.9 °C
Index of Refraction: 1.469
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.05
Polar Surface Area: 43 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 410.0±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-006  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  0.05148
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.77 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 :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.625E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4645
   Biowin2 (Non-Linear Model)     :   0.0289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0599  (months      )
   Biowin4 (Primary Survey Model) :   3.2054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5240
   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):  0.00809 Pa (6.07E-005 mm Hg)
  Log Koa (Koawin est  ): 13.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  2.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0093 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.505E+006
      Log Koc:  6.178 

 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 = 3.690 (BCF = 4894)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.651E+005  hours   (4.021E+004 days)
    Half-Life from Model Lake : 1.053E+007  hours   (4.387E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.0034          8.28         1000       
   Water     3.32            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  40.9            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement