ChemSpider 2D Image | 2-Methyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]-3,5-diphenylpyrazolo[1,5-a]pyrimidine | C27H29N5

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

  • Molecular FormulaC27H29N5
  • Average mass423.553 Da
  • Monoisotopic mass423.242310 Da
  • ChemSpider ID4094548

More details:

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

2-Methyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]-3,5-diphenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]-3,5-diphenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-Méthyl-7-[4-(2-méthyl-2-propén-1-yl)-1-pipérazinyl]-3,5-diphénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 2-methyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]-3,5-diphenyl- [ACD/Index Name]
1-{2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2-methylprop-2-en-1-yl)piperazine
2-methyl-7-(4-(2-methylallyl)piperazin-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
2-Methyl-7-[4-(2-methyl-allyl)-piperazin-1-yl]-3,5-diphenyl-pyrazolo[1,5-a]pyrimidine
2-methyl-7-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]-3,5-diphenylpyrazolo[1,5-a]pyrimidine
2-methyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-3,5-diphenylpyrazolo[1,5-a]pyrimidine
902048-36-6 [RN]
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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: 1.644
    Molar Refractivity: 131.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 249.95
    ACD/KOC (pH 5.5): 1134.11
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1235.39
    ACD/KOC (pH 7.4): 5605.31
    Polar Surface Area: 37 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 363.5±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-010 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):  0.1791
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -13.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4462
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6019  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4447
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9794
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  9.86E+006 
   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 = 375.8690 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.489 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2.321E+006
      Log Koc:  6.366 

 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 = 3.893 (BCF = 7819)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+012  hours   (8.839E+010 days)
    Half-Life from Model Lake : 2.314E+013  hours   (9.643E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       4.85e-006       0.663        1000       
   Water     1.23            4.32e+003    1000       
   Soil      61.1            8.64e+003    1000       
   Sediment  37.6            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

    Click to predict properties on the Chemicalize site


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