ChemSpider 2D Image | 5-tert-Butyl-3-(4-chloro-phenyl)-7-imidazol-1-yl-pyrazolo[1,5-a]pyrimidine | C19H18ClN5

5-tert-Butyl-3-(4-chloro-phenyl)-7-imidazol-1-yl-pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H18ClN5
  • Average mass351.833 Da
  • Monoisotopic mass351.125061 Da
  • ChemSpider ID4074186

More details:

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

3-(4-Chlorophenyl)-7-(1H-imidazol-1-yl)-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(4-Chlorophényl)-7-(1H-imidazol-1-yl)-5-(2-méthyl-2-propanyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-7-(1H-imidazol-1-yl)-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5-tert-Butyl-3-(4-chloro-phenyl)-7-imidazol-1-yl-pyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 3-(4-chlorophenyl)-5-(1,1-dimethylethyl)-7-(1H-imidazol-1-yl)- [ACD/Index Name]
1-[5-tert-butyl-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H-imidazole
5-(tert-butyl)-3-(4-chlorophenyl)-7-(1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidine
5-tert-butyl-3-(4-chlorophenyl)-7-(1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidine
5-tert-butyl-3-(4-chlorophenyl)-7-imidazol-1-ylpyrazolo[1,5-a]pyrimidine
896853-72-8 [RN]

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

MLS000331830 [DBID]
SMR000221296 [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: 1.669
    Molar Refractivity: 101.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.65
    ACD/KOC (pH 5.5): 2399.47
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 371.68
    ACD/KOC (pH 7.4): 2406.20
    Polar Surface Area: 48 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 272.1±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  0.4091
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -12.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2137
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0029  (months      )
   Biowin4 (Primary Survey Model) :   3.0213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1856
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9980
 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):  5.71E-007 Pa (4.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26 
       Octanol/air (Koa) model:  1.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0173 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.182E+004
      Log Koc:  4.073 

 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 = 3.059 (BCF = 1146)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.211E+011  hours   (1.338E+010 days)
    Half-Life from Model Lake : 3.503E+012  hours   (1.46E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       4.32e-006       2.67         1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

    Click to predict properties on the Chemicalize site


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