ChemSpider 2D Image | 5-Methyl-2-phenyl-4-phenylazo-2H-pyrazol-3-ylamine | C16H15N5

5-Methyl-2-phenyl-4-phenylazo-2H-pyrazol-3-ylamine

  • Molecular FormulaC16H15N5
  • Average mass277.324 Da
  • Monoisotopic mass277.132751 Da
  • ChemSpider ID14118605

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazol-5-amine, 3-methyl-1-phenyl-4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
3-Methyl-1-phenyl-4-[(E)-phenyldiazenyl]-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-Methyl-1-phenyl-4-[(E)-phenyldiazenyl]-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-Méthyl-1-phényl-4-[(E)-phényldiazényl]-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
5-Methyl-2-phenyl-4-phenylazo-2H-pyrazol-3-ylamine
(E)-3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine
3-methyl-1-phenyl-4-(phenyldiazenyl)pyrazole-5-ylamine
3-METHYL-1-PHENYL-4-[(E)-2-PHENYLDIAZEN-1-YL]-1H-PYRAZOL-5-AMINE
59119-58-3 [RN]
5-METHYL-2-PHENYL-4-[(E)-2-PHENYLDIAZEN-1-YL]PYRAZOL-3-AMINE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 486.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.9±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 83.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 359.66
    ACD/KOC (pH 5.5): 2350.20
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 359.69
    ACD/KOC (pH 7.4): 2350.36
    Polar Surface Area: 69 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 225.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 7.69E-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):  5.475
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4508
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.2277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1928
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3314
 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):  0.000103 Pa (7.69E-007 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2960 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2023
      Log Koc:  3.306 

 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: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.818E+010  hours   (2.841E+009 days)
    Half-Life from Model Lake : 7.438E+011  hours   (3.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.65e-007       6.37         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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