ChemSpider 2D Image | [1,2,4]Triazole, 4-amino-3-(pyrazol-1-yl)- | C5H6N6

[1,2,4]Triazole, 4-amino-3-(pyrazol-1-yl)-

  • Molecular FormulaC5H6N6
  • Average mass150.141 Da
  • Monoisotopic mass150.065399 Da
  • ChemSpider ID1543951

More details:

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

[1,2,4]Triazole, 4-amino-3-(pyrazol-1-yl)-
3-(1H-Pyrazol-1-yl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-(1H-Pyrazol-1-yl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-(1H-Pyrazol-1-yl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-(1H-pyrazol-1-yl)- [ACD/Index Name]
3-(1{H}-pyrazol-1-yl)-4{H}-1,2,4-triazol-4-amine
385377-16-2 [RN]
3-Pyrazol-1-yl-[1,2,4]triazol-4-ylamine
3-pyrazol-1-yl-1,2,4-triazol-4-amine
3-pyrazolyl-1,2,4-triazole-4-ylamine
More...

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

ZERO/004604 [DBID]
ZINC02454447 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 424.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.7±24.0 °C
Index of Refraction: 1.849
Molar Refractivity: 39.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.43
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.43
Polar Surface Area: 75 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 90.2±7.0 dyne/cm
Molar Volume: 88.4±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) =  -2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000854 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):  4.58e+005
       log Kow used: -2.45 (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 :   5.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.45  (KowWin est)
  Log Kaw used:  -12.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6761
   Biowin2 (Non-Linear Model)     :   0.7061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.2095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.114 Pa (0.000854 mm Hg)
  Log Koa (Koawin est  ): 10.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  0.00412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000951 
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1737 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.3
      Log Koc:  2.518 

 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: -2.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+011  hours   (5.782E+009 days)
    Half-Life from Model Lake : 1.514E+012  hours   (6.307E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.22e-007       7.1          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement