ChemSpider 2D Image | 2-Methyl-4-(2-methyl-1H-imidazol-5-yl)pyridine | C10H11N3

2-Methyl-4-(2-methyl-1H-imidazol-5-yl)pyridine

  • Molecular FormulaC10H11N3
  • Average mass173.214 Da
  • Monoisotopic mass173.095291 Da
  • ChemSpider ID117810

More details:

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

2-Methyl-4-(2-methyl-1H-imidazol-4-yl)-pyridine
2-Methyl-4-(2-methyl-1H-imidazol-5-yl)pyridin [German] [ACD/IUPAC Name]
2-Methyl-4-(2-methyl-1H-imidazol-5-yl)pyridine [ACD/IUPAC Name]
2-Méthyl-4-(2-méthyl-1H-imidazol-5-yl)pyridine [French] [ACD/IUPAC Name]
80882-69-5 [RN]
Pyridine, 2-methyl-4-(2-methyl-1H-imidazol-5-yl)- [ACD/Index Name]
4-(4-(2-Methylpyridyl))-2-methyl-1H-imidazole
4-Mpmi

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 188.1±16.7 °C
Index of Refraction: 1.587
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 33.50
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.21
ACD/KOC (pH 7.4): 154.99
Polar Surface Area: 42 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 152.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1983
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -7.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.5163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2791
   Biowin6 (MITI Non-Linear Model):   0.1371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3519
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.000701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6160 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  963.5
      Log Koc:  2.984 

 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 = 0.631 (BCF = 4.277)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+006  hours   (6.98E+004 days)
    Half-Life from Model Lake : 1.827E+007  hours   (7.614E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00506         3.27         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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