ChemSpider 2D Image | 6-(3,5-Dimethyl-1H-pyrazol-1-yl)-7-phenyl-3-(2-pyridinyl)pyrazolo[1,5-a]pyrimidine | C22H18N6

6-(3,5-Dimethyl-1H-pyrazol-1-yl)-7-phenyl-3-(2-pyridinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC22H18N6
  • Average mass366.418 Da
  • Monoisotopic mass366.159302 Da
  • ChemSpider ID3074838

More details:

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

6-(3,5-Dimethyl-1H-pyrazol-1-yl)-7-phenyl-3-(2-pyridinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
6-(3,5-Dimethyl-1H-pyrazol-1-yl)-7-phenyl-3-(2-pyridinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
6-(3,5-Diméthyl-1H-pyrazol-1-yl)-7-phényl-3-(2-pyridinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 6-(3,5-dimethyl-1H-pyrazol-1-yl)-7-phenyl-3-(2-pyridinyl)- [ACD/Index Name]
2-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine
2-[6-(3,5-dimethylpyrazol-1-yl)-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl]pyridine
957003-01-9 [RN]
MFCD03787220 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.714
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.23
    ACD/KOC (pH 5.5): 1305.70
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.25
    ACD/KOC (pH 7.4): 1305.86
    Polar Surface Area: 61 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 282.7±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-010 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):  1.897
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.939E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -17.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.2933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0476  (months      )
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2299
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1934
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 21.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  2.79E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.0460 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 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 = 2.378 (BCF = 239)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.213E+015  hours   (2.172E+014 days)
    Half-Life from Model Lake : 5.687E+016  hours   (2.369E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       2.33e-009       1.03         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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