ChemSpider 2D Image | 3-(2-Methoxyphenyl)-2,5-dimethyl-7-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine | C25H28N6O

3-(2-Methoxyphenyl)-2,5-dimethyl-7-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC25H28N6O
  • Average mass428.529 Da
  • Monoisotopic mass428.232452 Da
  • ChemSpider ID4055995

More details:

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

3-(2-Methoxyphenyl)-2,5-dimethyl-7-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2,5-dimethyl-7-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-2,5-diméthyl-7-[4-(6-méthyl-2-pyridinyl)-1-pipérazinyl]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(2-methoxyphenyl)-2,5-dimethyl-7-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(6-methylpyridin-2-yl)piperazine
3-(2-methoxyphenyl)-2,5-dimethyl-7-(4-(6-methylpyridin-2-yl)piperazin-1-yl)pyrazolo[1,5-a]pyrimidine
3-(2-methoxyphenyl)-2,5-dimethyl-7-[4-(6-methylpyridin-2-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
3-(2-Methoxy-phenyl)-2,5-dimethyl-7-[4-(6-methyl-pyridin-2-yl)-piperazin-1-yl]-pyrazolo[1,5-a]pyrimidine
902316-21-6 [RN]
MFCD03460085

    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: 1.664
    Molar Refractivity: 126.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.73
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 4.35
    ACD/KOC (pH 7.4): 32.10
    Polar Surface Area: 59 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 341.6±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  0.03566
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3496 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -16.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2744
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5062  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3013
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9329
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 22.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  2.81E+009 
   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 = 331.9367 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.201 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    :  1.103E+005
      Log Koc:  5.043 

 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 = 3.588 (BCF = 3874)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+015  hours   (6.352E+013 days)
    Half-Life from Model Lake : 1.663E+016  hours   (6.93E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       5.94e-009       0.773        1000       
   Water     1.84            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  29              3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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