ChemSpider 2D Image | Methyl 2-(2-butyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-5-yl)-6-methylnicotinate | C21H33N3O3Si

Methyl 2-(2-butyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-5-yl)-6-methylnicotinate

  • Molecular FormulaC21H33N3O3Si
  • Average mass403.591 Da
  • Monoisotopic mass403.229126 Da
  • ChemSpider ID8245300

More details:

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

2-(2-Butyl-1-{[2-(triméthylsilyl)éthoxy]méthyl}-1H-imidazol-5-yl)-6-méthylnicotinate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[2-butyl-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-imidazol-5-yl]-6-methyl-, methyl ester [ACD/Index Name]
Methyl 2-(2-butyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-5-yl)-6-methylnicotinate [ACD/IUPAC Name]
Methyl-2-(2-butyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-5-yl)-6-methylnicotinat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.3±30.1 °C
Index of Refraction: 1.526
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3426.03
ACD/KOC (pH 5.5): 11096.00
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4238.18
ACD/KOC (pH 7.4): 13726.34
Polar Surface Area: 66 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 32.5±7.0 dyne/cm
Molar Volume: 377.9±7.0 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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-008 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):  0.03606
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36878 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -9.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4454
   Biowin2 (Non-Linear Model)     :   0.3290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0827
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0263
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  490 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7149 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.373E+004
      Log Koc:  4.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.724 (BCF = 5298)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+008  hours   (7.103E+006 days)
    Half-Life from Model Lake :  1.86E+009  hours   (7.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00339         2.63         1000       
   Water     4.3             900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  43              8.1e+003     0          
     Persistence Time: 3e+003 hr

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