ChemSpider 2D Image | 6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(4-methoxyphenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine | C24H20N6O3


  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID3038462

More details:

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

6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(4-methoxyphenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(4-methoxyphenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
6-(3,5-Diméthyl-1H-pyrazol-1-yl)-3-(4-méthoxyphényl)-7-(3-nitrophényl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 6-(3,5-dimethyl-1H-pyrazol-1-yl)-3-(4-methoxyphenyl)-7-(3-nitrophenyl)- [ACD/Index Name]
4-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl methyl ether
956755-29-6 [RN]
MFCD03305877 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.699
    Molar Refractivity: 124.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 474.93
    ACD/KOC (pH 5.5): 2867.72
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 474.93
    ACD/KOC (pH 7.4): 2867.72
    Polar Surface Area: 103 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 320.9±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) =  5.09
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  638.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  277.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
        Subcooled liquid VP: 7.31E-012 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):  0.03167
           log Kow used: 5.09 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.22221 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.84E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.214E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.09  (KowWin est)
      Log Kaw used:  -17.804  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.894
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4741
       Biowin2 (Non-Linear Model)     :   0.0869
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8484  (months      )
       Biowin4 (Primary Survey Model) :   3.0439  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4169
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0728
     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):  9.75E-010 Pa (7.31E-012 mm Hg)
      Log Koa (Koawin est  ): 22.894
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.08E+003 
           Octanol/air (Koa) model:  1.92E+010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 250.8756 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.512 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.669E+004
          Log Koc:  4.938 
     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 = 3.216 (BCF = 1643)
           log Kow used: 5.09 (estimated)
     Volatilization from Water:
        Henry LC:  3.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   3.2E+016  hours   (1.333E+015 days)
        Half-Life from Model Lake : 3.491E+017  hours   (1.454E+016 days)
     Removal In Wastewater Treatment:
        Total removal:              80.36  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    79.67  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       3.46e-008       1.02         1000       
       Water     5.8             1.44e+003    1000       
       Soil      72.7            2.88e+003    1000       
       Sediment  21.5            1.3e+004     0          
         Persistence Time: 3.62e+003 hr

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