ChemSpider 2D Image | 7-(4-Ethyl-1-piperazinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine | C21H27N5O

7-(4-Ethyl-1-piperazinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC21H27N5O
  • Average mass365.472 Da
  • Monoisotopic mass365.221558 Da
  • ChemSpider ID4153496

More details:

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

7-(4-Ethyl-1-piperazinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Ethyl-1-piperazinyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Éthyl-1-pipérazinyl)-3-(2-méthoxyphényl)-2,5-diméthylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-(4-ethyl-1-piperazinyl)-3-(2-methoxyphenyl)-2,5-dimethyl- [ACD/Index Name]
7-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
7-(4-Ethyl-piperazin-1-yl)-3-(2-methoxy-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
902312-21-4 [RN]
MFCD03460111

    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: 1.634
    Molar Refractivity: 107.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.91
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 27.19
    ACD/KOC (pH 7.4): 308.55
    Polar Surface Area: 46 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 301.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  22.5
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1249.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4043
   Biowin2 (Non-Linear Model)     :   0.0383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6845  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9695
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 17.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.0536 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.054 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.536E+004
      Log Koc:  4.404 

 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 = 2.324 (BCF = 210.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.587E+012  hours   (1.495E+011 days)
    Half-Life from Model Lake : 3.914E+013  hours   (1.631E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       2.8e-008        0.768        1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.06e+003 hr

    Click to predict properties on the Chemicalize site


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