ChemSpider 2D Image | 2-Oxo-6-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1,2-dihydro-3-pyridinecarbonitrile | C10H9N5O

2-Oxo-6-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC10H9N5O
  • Average mass215.211 Da
  • Monoisotopic mass215.080704 Da
  • ChemSpider ID2949052

More details:






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

2-Oxo-6-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
2-Oxo-6-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
2-Oxo-6-[1-(1H-1,2,4-triazol-1-yl)éthyl]-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 1,2-dihydro-2-oxo-6-[1-(1H-1,2,4-triazol-1-yl)ethyl]- [ACD/Index Name]
2-hydroxy-6-[1-(1H-1,2,4-triazol-1-yl)ethyl]nicotinonitrile
2-hydroxy-6-[1-(1H-1,2,4-triazol-1-yl)ethyl]pyridine-3-carbonitrile
339104-04-0 [RN]
MFCD00173642 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 59.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.83
    ACD/LogD (pH 5.5): -0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.38
    ACD/LogD (pH 7.4): -1.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.56
    Polar Surface Area: 84 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 154.7±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) =  -0.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  434.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  181.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.8E-008  (Modified Grain method)
        Subcooled liquid VP: 1.21E-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):  1031
           log Kow used: -0.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Allylic/Vinyl Nitriles
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.33E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.691E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.03  (KowWin est)
      Log Kaw used:  -12.021  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.991
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1622
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5870  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6775  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2487
       Biowin6 (MITI Non-Linear Model):   0.0870
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3151
     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):  0.000161 Pa (1.21E-006 mm Hg)
      Log Koa (Koawin est  ): 11.991
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0186 
           Octanol/air (Koa) model:  0.24 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.402 
           Mackay model           :  0.598 
           Octanol/air (Koa) model:  0.951 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  16.4433 E-12 cm3/molecule-sec
          Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.806 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
          Half-Life =     4.353 Days (at 7E11 mol/cm3)
          Half-Life =    104.479 Hrs
       Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1176
          Log Koc:  3.070 
    
     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: -0.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.686E+010  hours   (1.536E+009 days)
        Half-Life from Model Lake : 4.021E+011  hours   (1.676E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       6.17e-007       13.6         1000       
       Water     45.8            900          1000       
       Soil      54.1            1.8e+003     1000       
       Sediment  0.0887          8.1e+003     0          
         Persistence Time: 981 hr
    
    
    
    
                        

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