ChemSpider 2D Image | 5,7-bis(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid | C15H13N7O2

5,7-bis(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

  • Molecular FormulaC15H13N7O2
  • Average mass323.309 Da
  • Monoisotopic mass323.113068 Da
  • ChemSpider ID5512162

More details:

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

1004727-44-9 [RN]
5,7-Bis(1-methyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-2-carbonsäure [German] [ACD/IUPAC Name]
5,7-Bis(1-methyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid [ACD/IUPAC Name]
5,7-bis(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Acide 5,7-bis(1-méthyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylique [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-bis(1-methyl-1H-pyrazol-5-yl)- [ACD/Index Name]
5,7-bis(1-methylpyrazol-5-yl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic ac id
5,7-bis(1-methylpyrazol-5-yl)-8-hydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
5,7-Bis-(2-methyl-2 H -pyrazol-3-yl)-pyrazolo[1,5-
5,7-Bis-(2-methyl-2 H -pyrazol-3-yl)-pyrazolo[1,5- a ]pyrimidine-2-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.796
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): -2.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 103 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 70.9±7.0 dyne/cm
    Molar Volume: 204.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.81E-009 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):  605.8
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29938 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 :   2.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.093E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -17.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7705
   Biowin2 (Non-Linear Model)     :   0.6985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1774
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3699
 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):  2.41E-007 Pa (1.81E-009 mm Hg)
  Log Koa (Koawin est  ): 18.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  6.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0735 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.1
      Log Koc:  1.149 

 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: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.518E+015  hours   (1.883E+014 days)
    Half-Life from Model Lake : 4.929E+016  hours   (2.054E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.11e-009       1.83         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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