ChemSpider 2D Image | 3-(2-Methoxyphenyl)-5-methyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine | C24H25N5O

3-(2-Methoxyphenyl)-5-methyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID4084020

More details:






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

3-(2-Methoxyphenyl)-5-methyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-5-methyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-5-méthyl-7-(4-phényl-1-pipérazinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(2-methoxyphenyl)-5-methyl-7-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
3-(2-methoxyphenyl)-5-methyl-7-(4-phenylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
3-(2-Methoxy-phenyl)-5-methyl-7-(4-phenyl-piperazin-1-yl)-pyrazolo[1,5-a]pyrimidine
879584-20-0 [RN]
MFCD03460600

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

ZINC05351327 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 119.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 193.04
    ACD/KOC (pH 5.5): 1443.33
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.46
    ACD/KOC (pH 7.4): 1670.78
    Polar Surface Area: 46 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 322.7±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) =  5.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  551.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.86E-012  (Modified Grain method)
        Subcooled liquid VP: 1.32E-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):  0.159
           log Kow used: 5.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.525 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.99E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.268E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.02  (KowWin est)
      Log Kaw used:  -13.690  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.710
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4615
       Biowin2 (Non-Linear Model)     :   0.0769
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6958  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7088  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2396
       Biowin6 (MITI Non-Linear Model):   0.0011
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8986
     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):  1.76E-007 Pa (1.32E-009 mm Hg)
      Log Koa (Koawin est  ): 18.710
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  17 
           Octanol/air (Koa) model:  1.26E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 405.6189 E-12 cm3/molecule-sec
          Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.986 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    :  4.119E+004
          Log Koc:  4.615 
    
     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 = 3.166 (BCF = 1466)
           log Kow used: 5.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.345E+012  hours   (9.771E+010 days)
        Half-Life from Model Lake : 2.558E+013  hours   (1.066E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              78.33  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.64  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       7.56e-007       0.633        1000       
       Water     2.87            4.32e+003    1000       
       Soil      82.6            8.64e+003    1000       
       Sediment  14.6            3.89e+004    0          
         Persistence Time: 9.52e+003 hr
    
    
    
    
                        

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