ChemSpider 2D Image | 5,6-Dimethyl-3-phenyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine | C24H25N5

5,6-Dimethyl-3-phenyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID4154696

More details:






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

5,6-Dimethyl-3-phenyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5,6-Dimethyl-3-phenyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5,6-Diméthyl-3-phényl-7-(4-phényl-1-pipérazinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 5,6-dimethyl-3-phenyl-7-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
5,6-dimethyl-3-phenyl-7-(4-phenylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
5,6-Dimethyl-3-phenyl-7-(4-phenyl-piperazin-1-yl)-pyrazolo[1,5-a]pyrimidine
900266-19-5 [RN]
MFCD01595228

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

ZINC05203897 [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: 1.669
    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): 4.06
    ACD/BCF (pH 5.5): 687.68
    ACD/KOC (pH 5.5): 3564.39
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 810.99
    ACD/KOC (pH 7.4): 4203.53
    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)         :   0.5200
       Biowin2 (Non-Linear Model)     :   0.1062
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7364  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5912  (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): -3.1506
     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 = 392.9502 E-12 cm3/molecule-sec
          Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    19.598 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    :  9.567E+004
          Log Koc:  4.981 
    
     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       0.653        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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