ChemSpider 2D Image | 2-(4H-1,2,4-Triazol-4-yl)pyridine | C7H6N4

2-(4H-1,2,4-Triazol-4-yl)pyridine

  • Molecular FormulaC7H6N4
  • Average mass146.149 Da
  • Monoisotopic mass146.059250 Da
  • ChemSpider ID694857

More details:






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

2-(4H-1,2,4-Triazol-4-yl)pyridin [German] [ACD/IUPAC Name]
2-(4H-1,2,4-Triazol-4-yl)pyridine [ACD/IUPAC Name]
2-(4H-1,2,4-Triazol-4-yl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-(4H-1,2,4-triazol-4-yl)- [ACD/Index Name]
2-(1,2,4-triazol-4-yl)pyridine
25700-19-0 [RN]
4-(2-pyri-dyl)-1,2,4-triazole
4-(pyrid-2-yl)-1,2,4-triazole
MFCD01306783

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

SDCCGMLS-0065297.P001 [DBID]
ZINC00297373 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 331.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.1±25.7 °C
    Index of Refraction: 1.682
    Molar Refractivity: 42.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 35.08
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.01
    ACD/KOC (pH 7.4): 35.10
    Polar Surface Area: 44 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 113.0±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) =  -0.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  272.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  86.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00215  (Modified Grain method)
        Subcooled liquid VP: 0.0083 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):  5569
           log Kow used: -0.19 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.27E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.424E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.19  (KowWin est)
      Log Kaw used:  -9.527  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.337
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5234
       Biowin2 (Non-Linear Model)     :   0.3308
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6620  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6181  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2932
       Biowin6 (MITI Non-Linear Model):   0.1927
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9046
     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):  1.11 Pa (0.0083 mm Hg)
      Log Koa (Koawin est  ): 9.337
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.71E-006 
           Octanol/air (Koa) model:  0.000533 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.79E-005 
           Mackay model           :  0.000217 
           Octanol/air (Koa) model:  0.0409 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.7428 E-12 cm3/molecule-sec
          Half-Life =    14.400 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000157 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  676
          Log Koc:  2.830 
    
     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: -0.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.736E+007  hours   (4.057E+006 days)
        Half-Life from Model Lake : 1.062E+009  hours   (4.425E+007 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       0.000101        346          1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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