ChemSpider 2D Image | 7-(1H-Benzimidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine | C22H19N5

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

  • Molecular FormulaC22H19N5
  • Average mass353.420 Da
  • Monoisotopic mass353.164032 Da
  • ChemSpider ID4085900

More details:

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

7-(1H-Benzimidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(1H-Benzimidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(1H-Benzimidazol-1-yl)-3-phényl-5-propylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-(1H-benzimidazol-1-yl)-3-phenyl-5-propyl- [ACD/Index Name]
7-(benzimidazol-1-yl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine
7-Benzoimidazol-1-yl-3-phenyl-5-propyl-pyrazolo[1,5-a]pyrimidine
900892-57-1 [RN]

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

ZINC05245989 [DBID]

    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: 1.702
    Molar Refractivity: 108.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 503.77
    ACD/KOC (pH 5.5): 2990.21
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 504.42
    ACD/KOC (pH 7.4): 2994.07
    Polar Surface Area: 48 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 278.9±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.02306
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -13.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7620
   Biowin2 (Non-Linear Model)     :   0.5905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2663
 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):  2.57E-008 Pa (1.93E-010 mm Hg)
  Log Koa (Koawin est  ): 18.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  1.89E+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 = 119.5901 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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    :  6.692E+004
      Log Koc:  4.826 

 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 = 3.176 (BCF = 1499)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.237E+012  hours   (1.349E+011 days)
    Half-Life from Model Lake : 3.532E+013  hours   (1.472E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       1.6e-005        2.15         1000       
   Water     7.99            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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