ChemSpider 2D Image | 3-(1H-indol-3-yl)-1H-pyrazol-5-amine | C11H10N4

3-(1H-indol-3-yl)-1H-pyrazol-5-amine

  • Molecular FormulaC11H10N4
  • Average mass198.224 Da
  • Monoisotopic mass198.090546 Da
  • ChemSpider ID21073799

More details:

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

1040724-73-9 [RN]
1H-Pyrazol-3-amine, 5-(1H-indol-3-yl)- [ACD/Index Name]
1H-pyrazol-5-amine, 3-(1H-indol-3-yl)-
3-(1H-indol-3-yl)-1H-pyrazol-5-amine
5-(1H-Indol-3-yl)-1H-pyrazol-3-amin [German] [ACD/IUPAC Name]
5-(1H-Indol-3-yl)-1H-pyrazol-3-amine [ACD/IUPAC Name]
5-(1H-Indol-3-yl)-1H-pyrazol-3-amine [French] [ACD/IUPAC Name]
2243288-41-5 [RN]
5-(1H-indol-3-yl)-1H-pyrazol-3(2H)-imine
5-(1H-INDOL-3-YL)-2H-PYRAZOL-3-AMINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 599.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 352.0±15.9 °C
    Index of Refraction: 1.793
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 12.82
    ACD/KOC (pH 5.5): 197.87
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.42
    ACD/KOC (pH 7.4): 268.72
    Polar Surface Area: 70 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 81.5±3.0 dyne/cm
    Molar Volume: 141.0±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  6667
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4850.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.186E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4194
   Biowin2 (Non-Linear Model)     :   0.1528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0140
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  7.33E-005 Pa (5.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0409 
       Octanol/air (Koa) model:  3.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.0000 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.253 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  611
      Log Koc:  2.786 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.996E+010  hours   (2.082E+009 days)
    Half-Life from Model Lake :  5.45E+011  hours   (2.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.52e-007       0.642        1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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