ChemSpider 2D Image | 3-(4-Chlorophenyl)-2,5-dimethyl-7-(2-methyl-1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidine | C18H16ClN5

3-(4-Chlorophenyl)-2,5-dimethyl-7-(2-methyl-1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC18H16ClN5
  • Average mass337.806 Da
  • Monoisotopic mass337.109436 Da
  • ChemSpider ID2942297

More details:

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

3-(4-Chlorophenyl)-2,5-dimethyl-7-(2-methyl-1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(4-Chlorophényl)-2,5-diméthyl-7-(2-méthyl-1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-2,5-dimethyl-7-(2-methyl-1H-imidazol-1-yl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(4-chlorophenyl)-2,5-dimethyl-7-(2-methyl-1H-imidazol-1-yl)- [ACD/Index Name]
3-(4-chlorophenyl)-2,5-dimethyl-7-(2-methylimidazol-1-yl)pyrazolo[1,5-a]pyrimidine
3-(4-Chloro-phenyl)-2,5-dimethyl-7-(2-methyl-imidazol-1-yl)-pyrazolo[1,5-a]pyrimidine
850827-26-8 [RN]
AC1MVO9H
AGN-PC-0KYZJQ
AKOS005504796
More...

    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: 1.696
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 194.23
    ACD/KOC (pH 5.5): 1495.10
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.02
    ACD/KOC (pH 7.4): 1555.06
    Polar Surface Area: 48 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 250.7±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  0.841
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5683
   Biowin2 (Non-Linear Model)     :   0.1118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0215  (months      )
   Biowin4 (Primary Survey Model) :   2.9894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1048
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3495
 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):  5.72E-007 Pa (4.29E-009 mm Hg)
  Log Koa (Koawin est  ): 17.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24 
       Octanol/air (Koa) model:  1.37E+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 = 210.5865 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  7334
      Log Koc:  3.865 

 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 = 2.853 (BCF = 712.9)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.045E+011  hours   (2.519E+010 days)
    Half-Life from Model Lake : 6.595E+012  hours   (2.748E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       2.4e-006        1.22         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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