ChemSpider 2D Image | N-Benzyl-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine | C21H20N4O

N-Benzyl-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC21H20N4O
  • Average mass344.410 Da
  • Monoisotopic mass344.163696 Da
  • ChemSpider ID4077040

More details:

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

N-Benzyl-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-Benzyl-3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-Benzyl-3-(2-méthoxyphényl)-5-méthylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(2-methoxyphenyl)-5-methyl-N-(phenylmethyl)- [ACD/Index Name]
902013-86-9 [RN]
benzyl-[3-(2-methoxyphenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]amine
Benzyl-[3-(2-methoxy-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-amine
MFCD03460195

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

ZINC05345313 [DBID]

    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: 103.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 264.98
    ACD/KOC (pH 5.5): 1841.16
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.45
    ACD/KOC (pH 7.4): 2011.22
    Polar Surface Area: 51 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 286.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-010  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  1.858
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.537E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1921  (months      )
   Biowin4 (Primary Survey Model) :   3.2559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1984
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5539
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 17.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  3.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.8593 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.128E+004
      Log Koc:  4.710 

 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 = 2.507 (BCF = 321.2)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.76E+011  hours   (1.567E+010 days)
    Half-Life from Model Lake : 4.102E+012  hours   (1.709E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       7.27e-007       1.12         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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