ChemSpider 2D Image | 2-Methyl-7-(4-methyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine | C24H25N5

2-Methyl-7-(4-methyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID4087237

More details:

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

2-Methyl-7-(4-methyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-7-(4-methyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-Méthyl-7-(4-méthyl-1-pipérazinyl)-3,5-diphénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 2-methyl-7-(4-methyl-1-piperazinyl)-3,5-diphenyl- [ACD/Index Name]
1-methyl-4-{2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
2-methyl-7-(4-methylpiperazin-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
2-Methyl-7-(4-methyl-piperazin-1-yl)-3,5-diphenyl-pyrazolo[1,5-a]pyrimidine
900878-21-9 [RN]
AC1NJY5S
AGN-PC-0LJ5OD
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 6.56
    ACD/KOC (pH 5.5): 46.66
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 178.48
    ACD/KOC (pH 7.4): 1269.97
    Polar Surface Area: 37 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 316.2±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  4.914
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.089E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -13.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.0625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8113  (months      )
   Biowin4 (Primary Survey Model) :   2.6597  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3873
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8584
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  8.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.9116 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.301 Min
   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    :  4.213E+005
      Log Koc:  5.625 

 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 = 2.820 (BCF = 661.4)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.154E+012  hours   (1.731E+011 days)
    Half-Life from Model Lake : 4.532E+013  hours   (1.888E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       1.44e-006       0.81         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.72            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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