ChemSpider 2D Image | 6-Benzyl-2,5-dimethyl-3-phenyl-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | C26H28N4O

6-Benzyl-2,5-dimethyl-3-phenyl-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC26H28N4O
  • Average mass412.527 Da
  • Monoisotopic mass412.226318 Da
  • ChemSpider ID2631068

More details:

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

6-Benzyl-2,5-dimethyl-3-phenyl-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
6-Benzyl-2,5-dimethyl-3-phenyl-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
6-Benzyl-2,5-diméthyl-3-phényl-N-(tétrahydro-2-furanylméthyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
6-benzyl-2,5-dimethyl-3-phenyl-N-(tetrahydrofuran-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Pyrazolo[1,5-a]pyrimidin-7-amine, 2,5-dimethyl-3-phenyl-6-(phenylmethyl)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
(6-Benzyl-2,5-dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-(tetrahydro-furan-2-ylmethyl)-amine
6-benzyl-2,5-dimethyl-3-phenyl-N-((tetrahydrofuran-2-yl)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
6-benzyl-2,5-dimethyl-N-(oxolan-2-ylmethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
6-benzyl-2,5-dimethyl-N-[(oxolan-2-yl)methyl]-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
862208-76-2 [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: 1.653
    Molar Refractivity: 123.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1318.05
    ACD/KOC (pH 5.5): 4923.77
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2542.05
    ACD/KOC (pH 7.4): 9496.26
    Polar Surface Area: 51 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 337.9±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.01923
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -14.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3902
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9634  (months      )
   Biowin4 (Primary Survey Model) :   2.9386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4409
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3769
 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):  6.8E-008 Pa (5.1E-010 mm Hg)
  Log Koa (Koawin est  ): 20.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.1 
       Octanol/air (Koa) model:  6.64E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.5435 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   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    :  2.448E+005
      Log Koc:  5.389 

 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 = 3.920 (BCF = 8321)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+013  hours   (5.481E+011 days)
    Half-Life from Model Lake : 1.435E+014  hours   (5.979E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       6.71e-007       1.07         1000       
   Water     2.4             1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 5.23e+003 hr

    Click to predict properties on the Chemicalize site


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