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ChemSpider 2D Image | 2-[4-(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol | C22H29N5O

2-[4-(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol

  • Molecular FormulaC22H29N5O
  • Average mass379.499 Da
  • Monoisotopic mass379.237213 Da
  • ChemSpider ID1446546

More details:

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

1-Piperazineethanol, 4-(2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)- [ACD/Index Name]
2-[4-(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(2-Méthyl-3-phényl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-(4-(2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)ethanol
2-[4-(2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
2-[4-(2-Methyl-3-phenyl-5-propyl-pyrazolo[1,5-a]pyrimidin-7-yl)-piperazin-1-yl]-ethanol
896853-91-1 [RN]

    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: 1.644
    Molar Refractivity: 112.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 1.92
    ACD/KOC (pH 5.5): 20.96
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 43.83
    ACD/KOC (pH 7.4): 477.90
    Polar Surface Area: 57 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 309.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-014  (Modified Grain method)
    Subcooled liquid VP: 7.54E-012 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):  55.94
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.794E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -16.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5525
   Biowin2 (Non-Linear Model)     :   0.0598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8832  (months      )
   Biowin4 (Primary Survey Model) :   2.7215  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1628
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5105
 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):  1.01E-009 Pa (7.54E-012 mm Hg)
  Log Koa (Koawin est  ): 20.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+003 
       Octanol/air (Koa) model:  4.05E+007 
   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 = 329.5693 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.367 Min
   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    :  6940
      Log Koc:  3.841 

 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 = 1.240 (BCF = 17.38)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.355E+015  hours   (1.398E+014 days)
    Half-Life from Model Lake :  3.66E+016  hours   (1.525E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       3.03e-007       0.779        1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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