ChemSpider 2D Image | 2-[4-(3,5-Diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol | C24H25N5O

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

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID4088932

More details:

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

1-Piperazineethanol, 4-(3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)- [ACD/Index Name]
2-[4-(3,5-Diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(3,5-Diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(3,5-Diphénylpyrazolo[1,5-a]pyrimidin-7-yl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-(4-(3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)ethanol
2-(4-{3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)ethan-1-ol
2-[4-(3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
2-[4-(3,5-Diphenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-piperazin-1-yl]-ethanol
900884-70-0 [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: 119.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.93
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 32.93
    ACD/KOC (pH 7.4): 362.94
    Polar Surface Area: 57 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 315.2±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-016  (Modified Grain method)
    Subcooled liquid VP: 1.81E-013 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):  77.91
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.488E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -18.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5617
   Biowin2 (Non-Linear Model)     :   0.0836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0107  (months      )
   Biowin4 (Primary Survey Model) :   2.8346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2085
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3177
 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):  2.41E-011 Pa (1.81E-013 mm Hg)
  Log Koa (Koawin est  ): 21.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  5.57E+008 
   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 = 330.3557 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.312 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    :  2.747E+004
      Log Koc:  4.439 

 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 = 0.999 (BCF = 9.983)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.671E+016  hours   (4.03E+015 days)
    Half-Life from Model Lake : 1.055E+018  hours   (4.396E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       5.28e-007       0.777        1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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