ChemSpider 2D Image | 3-[(E)-(5-Amino-3-phenyl-1H-pyrazol-4-yl)diazenyl]-1-phenyl-1H-1,2,4-triazol-5-amine | C17H15N9

3-[(E)-(5-Amino-3-phenyl-1H-pyrazol-4-yl)diazenyl]-1-phenyl-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC17H15N9
  • Average mass345.361 Da
  • Monoisotopic mass345.145050 Da
  • ChemSpider ID10522344
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-1,2,4-Triazol-5-amine, 3-[(E)-2-(5-amino-3-phenyl-1H-pyrazol-4-yl)diazenyl]-1-phenyl- [ACD/Index Name]
3-[(E)-(5-Amino-3-phenyl-1H-pyrazol-4-yl)diazenyl]-1-phenyl-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
3-[(E)-(5-Amino-3-phenyl-1H-pyrazol-4-yl)diazenyl]-1-phenyl-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
3-[(E)-(5-Amino-3-phényl-1H-pyrazol-4-yl)diazényl]-1-phényl-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 746.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 405.2±35.7 °C
Index of Refraction: 1.808
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.95
ACD/KOC (pH 5.5): 815.32
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.76
ACD/KOC (pH 7.4): 813.46
Polar Surface Area: 136 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 73.7±7.0 dyne/cm
Molar Volume: 224.8±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-014  (Modified Grain method)
    Subcooled liquid VP: 3.04E-011 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):  25.23
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  589.48 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -20.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1300
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9097  (months      )
   Biowin4 (Primary Survey Model) :   3.0897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5944
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2375
 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):  4.05E-009 Pa (3.04E-011 mm Hg)
  Log Koa (Koawin est  ): 22.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  740 
       Octanol/air (Koa) model:  1.29E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8747 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.143E+004
      Log Koc:  4.617 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+019  hours   (4.552E+017 days)
    Half-Life from Model Lake : 1.192E+020  hours   (4.966E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.31e-011       5.99         1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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