ChemSpider 2D Image | 7-(2-Methyl-1H-imidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine | C19H19N5

7-(2-Methyl-1H-imidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H19N5
  • Average mass317.388 Da
  • Monoisotopic mass317.164032 Da
  • ChemSpider ID4092309

More details:

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

7-(2-Methyl-1H-imidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(2-Methyl-1H-imidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(2-Méthyl-1H-imidazol-1-yl)-3-phényl-5-propylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-(2-methyl-1H-imidazol-1-yl)-3-phenyl-5-propyl- [ACD/Index Name]
2-methyl-1-{3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-1H-imidazole
7-(2-methylimidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine
7-(2-Methyl-imidazol-1-yl)-3-phenyl-5-propyl-pyrazolo[1,5-a]pyrimidine
902023-50-1 [RN]

    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: 1.671
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.69
    ACD/KOC (pH 5.5): 1215.47
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.16
    ACD/KOC (pH 7.4): 1269.49
    Polar Surface Area: 48 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 258.3±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-011  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  1.68
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -12.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8339
   Biowin2 (Non-Linear Model)     :   0.8108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1226
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3517
 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):  8.67E-007 Pa (6.5E-009 mm Hg)
  Log Koa (Koawin est  ): 17.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  3.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.7076 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9760
      Log Koc:  3.989 

 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 = 2.692 (BCF = 491.6)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.716E+011  hours   (1.132E+010 days)
    Half-Life from Model Lake : 2.963E+012  hours   (1.235E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       5.42e-006       1.44         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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