ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine | C20H22N6O

N-[3-(1H-Imidazol-1-yl)propyl]-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC20H22N6O
  • Average mass362.428 Da
  • Monoisotopic mass362.185516 Da
  • ChemSpider ID4081616

More details:






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

N-[3-(1H-Imidazol-1-yl)propyl]-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-3-(2-méthoxyphényl)-5-méthylpyrazolo[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-(2-methoxyphenyl)-5-methyl- [ACD/Index Name]
(3-Imidazol-1-yl-propyl)-[3-(2-methoxy-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-amine
902022-17-7 [RN]
N-(3-imidazol-1-ylpropyl)-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 105.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 1.47
    ACD/KOC (pH 5.5): 18.14
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 29.17
    ACD/KOC (pH 7.4): 360.47
    Polar Surface Area: 69 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 285.6±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) =  3.51
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  562.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.03E-012  (Modified Grain method)
        Subcooled liquid VP: 6.76E-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):  5.213
           log Kow used: 3.51 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  186.31 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.86E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.772E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.51  (KowWin est)
      Log Kaw used:  -14.552  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.062
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5278
       Biowin2 (Non-Linear Model)     :   0.2280
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1303  (months      )
       Biowin4 (Primary Survey Model) :   3.2250  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0645
       Biowin6 (MITI Non-Linear Model):   0.0058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4960
     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):  9.01E-008 Pa (6.76E-010 mm Hg)
      Log Koa (Koawin est  ): 18.062
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  33.3 
           Octanol/air (Koa) model:  2.83E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 265.5739 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.998 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    :  1.025E+004
          Log Koc:  4.011 
    
     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 = 2.005 (BCF = 101.1)
           log Kow used: 3.51 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.625E+013  hours   (6.77E+011 days)
        Half-Life from Model Lake : 1.773E+014  hours   (7.386E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.26  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.08  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       7.02e-007       0.966        1000       
       Water     9.18            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.811           1.3e+004     0          
         Persistence Time: 2.83e+003 hr
    
    
    
    
                        

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