ChemSpider 2D Image | 4-(Dimethylamino)-2-(1H-imidazol-1-yl)nicotinonitrile | C11H11N5

4-(Dimethylamino)-2-(1H-imidazol-1-yl)nicotinonitrile

  • Molecular FormulaC11H11N5
  • Average mass213.238 Da
  • Monoisotopic mass213.101440 Da
  • ChemSpider ID1214111

More details:

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

3-Pyridinecarbonitrile, 4-(dimethylamino)-2-(1H-imidazol-1-yl)- [ACD/Index Name]
4-(Dimethylamino)-2-(1H-imidazol-1-yl)nicotinonitril [German] [ACD/IUPAC Name]
4-(Dimethylamino)-2-(1H-imidazol-1-yl)nicotinonitrile [ACD/IUPAC Name]
4-(Diméthylamino)-2-(1H-imidazol-1-yl)nicotinonitrile [French] [ACD/IUPAC Name]
303986-29-0 [RN]
4-(dimethylamino)-2-(1H-imidazol-1-yl)pyridine-3-carbonitrile
MFCD01314666 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.6±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 63.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 49.07
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.68
    ACD/KOC (pH 7.4): 50.55
    Polar Surface Area: 58 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 178.7±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 7.75E-006 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):  3397
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6671e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5932
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1766  (months      )
   Biowin4 (Primary Survey Model) :   3.1681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2340
 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):  0.00103 Pa (7.75E-006 mm Hg)
  Log Koa (Koawin est  ): 13.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0949 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0564 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.8
      Log Koc:  2.024 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+011  hours   (1.3E+010 days)
    Half-Life from Model Lake : 3.404E+012  hours   (1.418E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.33e-008       4.27         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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