ChemSpider 2D Image | 6-Ethyl-2,5-dimethyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidine | C21H27N5

6-Ethyl-2,5-dimethyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID1532435

More details:

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

6-Ethyl-2,5-dimethyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
6-Ethyl-2,5-dimethyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
6-Éthyl-2,5-diméthyl-7-(4-méthyl-1-pipérazinyl)-3-phénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 6-ethyl-2,5-dimethyl-7-(4-methyl-1-piperazinyl)-3-phenyl- [ACD/Index Name]
6-ethyl-2,5-dimethyl-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
6-Ethyl-2,5-dimethyl-7-(4-methyl-piperazin-1-yl)-3-phenyl-pyrazolo[1,5-a]pyrimidine
899395-52-9 [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: 1.641
    Molar Refractivity: 106.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 7.05
    ACD/KOC (pH 5.5): 58.13
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 128.19
    ACD/KOC (pH 7.4): 1056.54
    Polar Surface Area: 37 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 294.8±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  11.25
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  757.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -12.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4627
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7147  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5668  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3492
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0771
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 17.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  2.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.7615 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.466 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.891E+004
      Log Koc:  4.770 

 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 = 2.683 (BCF = 482.1)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+011  hours   (7.849E+009 days)
    Half-Life from Model Lake : 2.055E+012  hours   (8.563E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       2.45e-007       0.816        1000       
   Water     3.68            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr

    Click to predict properties on the Chemicalize site


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