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

5-Methyl-3-(4-methylphenyl)-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID4091042

More details:

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

5-Methyl-3-(4-methylphenyl)-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5-Methyl-3-(4-methylphenyl)-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-Méthyl-3-(4-méthylphényl)-7-(4-phényl-1-pipérazinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 5-methyl-3-(4-methylphenyl)-7-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-[5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-phenylpiperazine
5-methyl-3-(4-methylphenyl)-7-(4-phenylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
5-methyl-7-(4-phenylpiperazin-1-yl)-3-(p-tolyl)pyrazolo[1,5-a]pyrimidine
5-Methyl-7-(4-phenyl-piperazin-1-yl)-3-p-tolyl-pyrazolo[1,5-a]pyrimidine
900899-54-9 [RN]

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

ZINC05307469 [DBID]

    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: 3.35
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 387.54
    ACD/KOC (pH 5.5): 2375.86
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 449.33
    ACD/KOC (pH 7.4): 2754.65
    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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  0.07975
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -12.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3919
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7144  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5863  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3462
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3688
 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):  3.6E-007 Pa (2.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33 
       Octanol/air (Koa) model:  2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 393.7153 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.560 Min
   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    :  9.18E+004
      Log Koc:  4.963 

 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 = 3.525 (BCF = 3351)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+011  hours   (5.131E+009 days)
    Half-Life from Model Lake : 1.343E+012  hours   (5.598E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       5.77e-006       0.652        1000       
   Water     1.99            4.32e+003    1000       
   Soil      71.1            8.64e+003    1000       
   Sediment  26.9            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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