ChemSpider 2D Image | 5-tert-Butyl-7-(2-methyl-imidazol-1-yl)-3-phenyl-pyrazolo[1,5-a]pyrimidine | C20H21N5

5-tert-Butyl-7-(2-methyl-imidazol-1-yl)-3-phenyl-pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC20H21N5
  • Average mass331.414 Da
  • Monoisotopic mass331.179688 Da
  • ChemSpider ID4081679

More details:

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

5-tert-Butyl-7-(2-methyl-imidazol-1-yl)-3-phenyl-pyrazolo[1,5-a]pyrimidine
7-(2-Methyl-1H-imidazol-1-yl)-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(2-Methyl-1H-imidazol-1-yl)-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(2-Méthyl-1H-imidazol-1-yl)-5-(2-méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 5-(1,1-dimethylethyl)-7-(2-methyl-1H-imidazol-1-yl)-3-phenyl- [ACD/Index Name]
1-{5-tert-butyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2-methyl-1H-imidazole
5-(tert-butyl)-7-(2-methyl-1H-imidazol-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
5-tert-butyl-7-(2-methyl-1H-imidazol-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
5-tert-butyl-7-(2-methylimidazol-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
902022-84-8 [RN]

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

MLS000332039 [DBID]
SMR000221511 [DBID]

    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: 1.650
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.19
    ACD/KOC (pH 5.5): 1423.52
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.66
    ACD/KOC (pH 7.4): 1497.47
    Polar Surface Area: 48 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 278.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.11  (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):  0.6569
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -12.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5886
   Biowin2 (Non-Linear Model)     :   0.2603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2018  (months      )
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0896
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7493
 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  ): 17.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  7.1E+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 = 170.6428 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 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    :  1.207E+004
      Log Koc:  4.082 

 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 = 2.984 (BCF = 964.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+011  hours   (8.708E+009 days)
    Half-Life from Model Lake :  2.28E+012  hours   (9.5E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       4.3e-006        1.5          1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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