ChemSpider 2D Image | 2,5-Dimethyl-3-phenyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | C20H19N5

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

  • Molecular FormulaC20H19N5
  • Average mass329.398 Da
  • Monoisotopic mass329.164032 Da
  • ChemSpider ID1516076

More details:

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

2,5-Dimethyl-3-phenyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-phenyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
2,5-Diméthyl-3-phényl-N-(2-pyridinylméthyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
2,5-dimethyl-3-phenyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Pyrazolo[1,5-a]pyrimidin-7-amine, 2,5-dimethyl-3-phenyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
(2,5-Dimethyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-pyridin-2-ylmethyl-amine
2,5-dimethyl-3-phenyl-N-[(pyridin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
850730-97-1 [RN]
AC1M0EKD
AGN-PC-0KB0KD
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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: 1.671
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 79.10
    ACD/KOC (pH 5.5): 701.78
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.83
    ACD/KOC (pH 7.4): 1080.85
    Polar Surface Area: 55 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 268.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  188.7
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.315E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -14.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4398
   Biowin2 (Non-Linear Model)     :   0.0944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9944  (months      )
   Biowin4 (Primary Survey Model) :   3.1132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3496
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2877
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 17.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  2.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2649 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+005
      Log Koc:  5.067 

 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 = 1.951 (BCF = 89.27)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+013  hours   (6.28E+011 days)
    Half-Life from Model Lake : 1.644E+014  hours   (6.851E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.27e-008       1.2          1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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