ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-methyl-7-(4-methyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine | C18H20ClN5

3-(4-Chlorophenyl)-5-methyl-7-(4-methyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC18H20ClN5
  • Average mass341.838 Da
  • Monoisotopic mass341.140717 Da
  • ChemSpider ID1498916

More details:

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

3-(4-Chlorophenyl)-5-methyl-7-(4-methyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-méthyl-7-(4-méthyl-1-pipérazinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-methyl-7-(4-methyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(4-chlorophenyl)-5-methyl-7-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-[3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperazine
3-(4-chlorophenyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
3-(4-Chloro-phenyl)-5-methyl-7-(4-methyl-piperazin-1-yl)-pyrazolo[1,5-a]pyrimidine
900271-38-7 [RN]

    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: 1.681
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 17.05
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 40.27
    ACD/KOC (pH 7.4): 439.93
    Polar Surface Area: 37 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 257.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  79.57
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5830.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.780E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0465
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6527  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5447  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2983
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2199
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 16.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  6.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.1259 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.752 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.77E+004
      Log Koc:  4.248 

 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 = 1.958 (BCF = 90.87)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.07E+011  hours   (1.696E+010 days)
    Half-Life from Model Lake :  4.44E+012  hours   (1.85E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       5.11e-008       0.825        1000       
   Water     4.93            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.467           3.89e+004    0          
     Persistence Time: 7.5e+003 hr

    Click to predict properties on the Chemicalize site


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