ChemSpider 2D Image | 7-(4-Ethyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine | C24H25N5

7-(4-Ethyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID4083234

More details:






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

7-(4-Ethyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Ethyl-1-piperazinyl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Éthyl-1-pipérazinyl)-3,5-diphénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-(4-ethyl-1-piperazinyl)-3,5-diphenyl- [ACD/Index Name]
7-(4-ethylpiperazin-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
7-(4-Ethyl-piperazin-1-yl)-3,5-diphenyl-pyrazolo[1,5-a]pyrimidine
900295-85-4 [RN]
MFCD11983904

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 14.06
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 93.52
ACD/KOC (pH 7.4): 664.45
Polar Surface Area: 37 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 317.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  5.488
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.443E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4106
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8861  (months      )
   Biowin4 (Primary Survey Model) :   2.7282  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3711
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5561
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  5.98E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.3643 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.742 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.924E+005
      Log Koc:  5.692 

 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 = 2.777 (BCF = 598.6)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.453E+012  hours   (1.439E+011 days)
    Half-Life from Model Lake : 3.767E+013  hours   (1.57E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       1.75e-006       0.792        1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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