ChemSpider 2D Image | 5-Amino-3-methyl-1-(2-pyridinyl)-1H-pyrazole-4-carbonitrile | C10H9N5

5-Amino-3-methyl-1-(2-pyridinyl)-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC10H9N5
  • Average mass199.212 Da
  • Monoisotopic mass199.085800 Da
  • ChemSpider ID10016279

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

1H-Pyrazole-4-carbonitrile, 5-amino-3-methyl-1-(2-pyridinyl)- [ACD/Index Name]
5-Amino-3-methyl-1-(2-pyridinyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-3-methyl-1-(2-pyridinyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-méthyl-1-(2-pyridinyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-3-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile
5-amino-3-methyl-1-pyridin-2-ylpyrazole-4-carbonitrile
76982-32-6 [RN]
AGN-PC-00H9XD
AKOS017530306
CTK2G7081
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-501/43286882 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 440.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.4±28.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 57.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.77
    ACD/KOC (pH 5.5): 89.99
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.77
    ACD/KOC (pH 7.4): 89.99
    Polar Surface Area: 81 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 57.3±7.0 dyne/cm
    Molar Volume: 149.5±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-005 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):  1.178e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.487e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -14.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6261
   Biowin2 (Non-Linear Model)     :   0.8648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0743
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4458
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6096 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.6
      Log Koc:  2.007 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+013  hours   (5.201E+011 days)
    Half-Life from Model Lake : 1.362E+014  hours   (5.674E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       9.46e-010       7.01         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

    Click to predict properties on the Chemicalize site


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