ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine | C24H22N6

N-[3-(1H-Imidazol-1-yl)propyl]-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC24H22N6
  • Average mass394.472 Da
  • Monoisotopic mass394.190582 Da
  • ChemSpider ID4085504

More details:

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

N-[3-(1H-Imidazol-1-yl)propyl]-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-3,5-diphénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-[3-(1H-imidazol-1-yl)propyl]-3,5-diphenyl- [ACD/Index Name]
900291-97-6 [RN]
N-(3-(1H-imidazol-1-yl)propyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
N-(3-imidazol-1-ylpropyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-amine

    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: 1.687
    Molar Refractivity: 120.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 12.33
    ACD/KOC (pH 5.5): 84.75
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 230.02
    ACD/KOC (pH 7.4): 1580.72
    Polar Surface Area: 60 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 316.5±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-011 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):  0.3553
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.397E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -14.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5822
   Biowin2 (Non-Linear Model)     :   0.2887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2365  (months      )
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3476
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3589
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 19.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  3.33E+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 = 256.0206 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.29E+005
      Log Koc:  5.517 

 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 = 2.879 (BCF = 757)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+013  hours   (6.011E+011 days)
    Half-Life from Model Lake : 1.574E+014  hours   (6.558E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       3.77e-005       1            1000       
   Water     7.32            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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