ChemSpider 2D Image | 1-Cyanoimidazole | C4H3N3

1-Cyanoimidazole

  • Molecular FormulaC4H3N3
  • Average mass93.087 Da
  • Monoisotopic mass93.032700 Da
  • ChemSpider ID2017542

More details:

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1-Cyanoimidazole
1H-Imidazol-1-carbonitril [German] [ACD/IUPAC Name]
1H-Imidazole-1-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
1H-Imidazole-1-carbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
36289-36-8 [RN]
MFCD00269955 [MDL number]
N-cyanoimidazole
1-Cyano-1H-imidazole
1-Cyanoimidazole|1H-Imidazole-1-carbonitrile|1-Cyano-1H-imidazole
1H-Imidazole-1-carbonitrile|1-Cyano-1H-imidazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 217.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 85.2±22.6 °C
    Index of Refraction: 1.598
    Molar Refractivity: 27.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.12
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.12
    Polar Surface Area: 42 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 80.2±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0141  (Modified Grain method)
    Subcooled liquid VP: 0.0248 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):  5.23e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8345e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -3.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7032
   Biowin2 (Non-Linear Model)     :   0.8438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9935  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4599
   Biowin6 (MITI Non-Linear Model):   0.5495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 4.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  4.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  3.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.768
      Log Koc:  0.761 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      151.6  hours   (6.318 days)
    Half-Life from Model Lake :       1735  hours   (72.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            7.13         1000       
   Water     47              360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 336 hr

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