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

6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-(4-methoxyphenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine

  • 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]
1-[3-(4-methoxyphenyl)-7-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3,5-dimethyl-1H-pyrazole
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

    Click to predict properties on the Chemicalize site


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