ChemSpider 2D Image | 5-Ethyl-1-methyl-6-[(trimethylsilyl)oxy]-1,2,3,4-tetrahydropyridine | C11H23NOSi

5-Ethyl-1-methyl-6-[(trimethylsilyl)oxy]-1,2,3,4-tetrahydropyridine

  • Molecular FormulaC11H23NOSi
  • Average mass213.392 Da
  • Monoisotopic mass213.154892 Da
  • ChemSpider ID8997795

More details:






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

5-Ethyl-1-methyl-6-[(trimethylsilyl)oxy]-1,2,3,4-tetrahydropyridin [German] [ACD/IUPAC Name]
5-Ethyl-1-methyl-6-[(trimethylsilyl)oxy]-1,2,3,4-tetrahydropyridine [ACD/IUPAC Name]
5-Éthyl-1-méthyl-6-[(triméthylsilyl)oxy]-1,2,3,4-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 3-ethyl-1,4,5,6-tetrahydro-1-methyl-2-[(trimethylsilyl)oxy]- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 245.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 102.2±27.1 °C
Index of Refraction: 1.467
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 3.81
ACD/KOC (pH 5.5): 24.89
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 20.01
ACD/KOC (pH 7.4): 130.85
Polar Surface Area: 12 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 26.2±5.0 dyne/cm
Molar Volume: 233.2±5.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0278  (Modified Grain method)
    Subcooled liquid VP: 0.0421 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):  590.9
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89586 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -0.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4407
   Biowin2 (Non-Linear Model)     :   0.0958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1031
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9707
 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):  5.61 Pa (0.0421 mm Hg)
  Log Koa (Koawin est  ): 4.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  2.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  2.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.0608 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2863
      Log Koc:  3.457 

 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 = 1.832 (BCF = 67.91)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00425 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.692  hours
    Half-Life from Model Lake :      140.9  hours   (5.873 days)

 Removal In Wastewater Treatment:
    Total removal:              64.75  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:               58.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           0.932        1000       
   Water     23.6            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 345 hr




                    

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