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ChemSpider 2D Image | 2-Methyl-3-phenyl-5-propyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | C22H23N5

2-Methyl-3-phenyl-5-propyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC22H23N5
  • Average mass357.452 Da
  • Monoisotopic mass357.195343 Da
  • ChemSpider ID1441448

More details:

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

2-Methyl-3-phenyl-5-propyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
2-Methyl-3-phenyl-5-propyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
2-Méthyl-3-phényl-5-propyl-N-(3-pyridinylméthyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 2-methyl-3-phenyl-5-propyl-N-(3-pyridinylmethyl)- [ACD/Index Name]
(2-Methyl-3-phenyl-5-propyl-pyrazolo[1,5-a]pyrimidin-7-yl)-pyridin-3-ylmethyl-amine
2-methyl-3-phenyl-5-propyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
2-methyl-3-phenyl-5-propyl-N-[(pyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
896838-51-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4530162/
MFCD02651771

    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: 1.650
    Molar Refractivity: 109.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 134.56
    ACD/KOC (pH 5.5): 986.78
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.64
    ACD/KOC (pH 7.4): 1742.70
    Polar Surface Area: 55 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 300.5±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-011  (Modified Grain method)
    Subcooled liquid VP: 8.81E-009 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):  18.54
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4265
   Biowin2 (Non-Linear Model)     :   0.0654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   3.0727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4804
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0913
 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):  1.17E-006 Pa (8.81E-009 mm Hg)
  Log Koa (Koawin est  ): 18.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  1.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5939 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.158E+005
      Log Koc:  5.619 

 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 = 2.707 (BCF = 509.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.927E+012  hours   (3.72E+011 days)
    Half-Life from Model Lake : 9.739E+013  hours   (4.058E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       8.2e-008        1.19         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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