ChemSpider 2D Image | 3-(1H-1,2,4-Triazol-5-yl)pyridine | C7H6N4

3-(1H-1,2,4-Triazol-5-yl)pyridine

  • Molecular FormulaC7H6N4
  • Average mass146.149 Da
  • Monoisotopic mass146.059250 Da
  • ChemSpider ID183315

More details:

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

23195-63-3 [RN]
3-(1H-1,2,4-Triazol-5-yl)pyridin [German] [ACD/IUPAC Name]
3-(1H-1,2,4-Triazol-5-yl)pyridine [ACD/IUPAC Name]
3-(1H-1,2,4-Triazol-5-yl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-(1H-1,2,4-triazol-5-yl)- [ACD/Index Name]
1H-1,2,4-Triazole, 5-(3-pyridyl)-
26327-76-4 [RN]
3-(1H-[1,2,4]Triazol-3-yl)-pyridine
3-(1H-1,2,4-triazol-3-yl)pyridine|pyridine, 3-(1H-1,2,4-triazol-3-yl)-
3-(3-Pyridinyl)-1,2,4-triazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 379.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 190.7±21.4 °C
    Index of Refraction: 1.619
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.62
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.59
    Polar Surface Area: 54 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 112.7±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000289 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 :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.011
      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)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.1747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0000
 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):  0.0385 Pa (0.000289 mm Hg)
  Log Koa (Koawin est  ): 8.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-005 
       Octanol/air (Koa) model:  2.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0028 
       Mackay model           :  0.00619 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8165 E-12 cm3/molecule-sec
      Half-Life =    13.100 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0045 (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:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.596E+006  hours   (1.915E+005 days)
    Half-Life from Model Lake : 5.014E+007  hours   (2.089E+006 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       0.00215         314          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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