ChemSpider 2D Image | 6-Allyl-7-(4-ethyl-1-piperazinyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine | C22H27N5

6-Allyl-7-(4-ethyl-1-piperazinyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC22H27N5
  • Average mass361.483 Da
  • Monoisotopic mass361.226654 Da
  • ChemSpider ID4087098

More details:

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

6-Allyl-7-(4-ethyl-1-piperazinyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
6-Allyl-7-(4-ethyl-1-piperazinyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
6-Allyl-7-(4-éthyl-1-pipérazinyl)-5-méthyl-3-phénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
6-Allyl-7-(4-ethylpiperazin-1-yl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 7-(4-ethyl-1-piperazinyl)-5-methyl-3-phenyl-6-(2-propen-1-yl)- [ACD/Index Name]
1-ethyl-4-[5-methyl-3-phenyl-6-(prop-2-en-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
6-Allyl-7-(4-ethyl-piperazin-1-yl)-5-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidine
7-(4-ethylpiperazin-1-yl)-5-methyl-3-phenyl-6-(prop-2-en-1-yl)pyrazolo[1,5-a]pyrimidine
7-(4-ethylpiperazin-1-yl)-5-methyl-3-phenyl-6-prop-2-enylpyrazolo[1,5-a]pyrimidine
900891-16-9 [RN]
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    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: 1.632
    Molar Refractivity: 111.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 2.06
    ACD/KOC (pH 5.5): 16.67
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 85.26
    ACD/KOC (pH 7.4): 690.98
    Polar Surface Area: 37 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 311.8±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  5.288
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -12.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7630  (months      )
   Biowin4 (Primary Survey Model) :   2.6180  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3506
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9158
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 17.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  4.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 348.3469 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.108 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.27E+005
      Log Koc:  5.104 

 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 = 2.913 (BCF = 818.5)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+011  hours   (6.703E+009 days)
    Half-Life from Model Lake : 1.755E+012  hours   (7.312E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       1.44e-006       0.714        1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


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