ChemSpider 2D Image | 7-Methyl-N-(1-naphthyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C24H18N4O

7-Methyl-N-(1-naphthyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC24H18N4O
  • Average mass378.426 Da
  • Monoisotopic mass378.148071 Da
  • ChemSpider ID940689

More details:

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

7-Methyl-N-(1-naphthyl)-5-phenylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
7-Methyl-N-(1-naphthyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
7-Méthyl-N-(1-naphtyl)-5-phénylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, 7-methyl-N-1-naphthalenyl-5-phenyl- [ACD/Index Name]
(7-methyl-5-phenyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-naphthylcarboxamide
312634-92-7 [RN]
7-methyl-N-(naphthalen-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
7-methyl-N-naphthalen-1-yl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
AC1LL4AP
AC1Q2H8T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11156020 [DBID]
ZINC00829524 [DBID]

    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: 1.694
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1042.22
    ACD/KOC (pH 5.5): 5032.69
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1006.34
    ACD/KOC (pH 7.4): 4859.40
    Polar Surface Area: 59 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 297.5±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-011 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):  0.005639
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.9372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1306
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2214
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 20.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  1.29E+008 
   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 = 185.5438 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 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    :  1.088E+005
      Log Koc:  5.037 

 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 = 3.590 (BCF = 3889)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.584E+013  hours   (2.743E+012 days)
    Half-Life from Model Lake : 7.182E+014  hours   (2.993E+013 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       8.39e-006       1.38         1000       
   Water     5.08            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  37.1            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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