ChemSpider 2D Image | 3-PYRIDIN-4-YL-1H-PYRAZOLE-5-CARBOXYLIC ACID | C9H7N3O2

3-PYRIDIN-4-YL-1H-PYRAZOLE-5-CARBOXYLIC ACID

  • Molecular FormulaC9H7N3O2
  • Average mass189.171 Da
  • Monoisotopic mass189.053833 Da
  • ChemSpider ID2411483

More details:

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

197775-45-4 [RN]
1H-pyrazole-3-carboxylic acid, 5-(4-pyridinyl)-
1H-Pyrazole-5-carboxylic acid, 3-(4-pyridinyl)- [ACD/Index Name]
3-(4-Pyridinyl)-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
3-(4-Pyridinyl)-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
3-(pyridin-4-yl)-1H-pyrazole-5-carboxylic acid
3-PYRIDIN-4-YL-1H-PYRAZOLE-5-CARBOXYLIC ACID
5-(4-pyridinyl)-1H-pyrazole-3-carboxylic acid
Acide 3-(4-pyridinyl)-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
Acide 5-(4-pyridinyl)-1H-pyrazole-3-carboxylique [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10157057 [DBID]
MFCD05170032 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 520.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.4±27.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): -1.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 76.7±3.0 dyne/cm
    Molar Volume: 132.0±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 4.6E-006 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):  1.801e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8291e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -12.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5339
   Biowin6 (MITI Non-Linear Model):   0.4134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2656
 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):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 13.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  2.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2245 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.17
      Log Koc:  1.507 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+011  hours   (4.492E+009 days)
    Half-Life from Model Lake : 1.176E+012  hours   (4.9E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.25e-007       14.1         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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