ChemSpider 2D Image | 4-amino-3,5-bis(4-pyridyl)-1,2,4-triazole | C12H10N6

4-amino-3,5-bis(4-pyridyl)-1,2,4-triazole

  • Molecular FormulaC12H10N6
  • Average mass238.248 Da
  • Monoisotopic mass238.096695 Da
  • ChemSpider ID495923

More details:

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

3,5-Di(4-pyridinyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3,5-Di(4-pyridinyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3,5-Di(4-pyridinyl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
3,5-Di(4-pyridinyl)-4H-1,2,4-triazol-4-ylamine
3,5-di(pyridin-4-yl)-4H-1,2,4-triazol-4-amine
3,5-Di-pyridin-4-yl-[1,2,4]triazol-4-ylamine
38634-05-8 [RN]
4-amino-3,5-bis(4-pyridyl)-1,2,4-triazole
4H-1,2,4-Triazol-4-amine, 3,5-di-4-pyridinyl- [ACD/Index Name]
(4-amino-3,5-bis(4-pyridyl)-1,2,4-triazole)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2703/0114966 [DBID]
ZINC00140445 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±32.9 °C
Index of Refraction: 1.755
Molar Refractivity: 68.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 60.84
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 60.85
Polar Surface Area: 83 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 166.7±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 9.75E-007 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):  3794
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6261e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -15.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3250
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2443  (months      )
   Biowin4 (Primary Survey Model) :   3.4665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0021
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3548
 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):  0.00013 Pa (9.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  84.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3856 E-12 cm3/molecule-sec
      Half-Life =     7.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8597
      Log Koc:  3.934 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.303E+013  hours   (1.793E+012 days)
    Half-Life from Model Lake : 4.695E+014  hours   (1.956E+013 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       5.19e-010       185          1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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