ChemSpider 2D Image | N-(4-Acetylphenyl)-5-(4-ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C24H22N4O3

N-(4-Acetylphenyl)-5-(4-ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC24H22N4O3
  • Average mass414.457 Da
  • Monoisotopic mass414.169189 Da
  • ChemSpider ID1026435

More details:

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

N-(4-Acetylphenyl)-5-(4-ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-5-(4-ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-5-(4-éthoxyphényl)-7-méthylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-(4-acetylphenyl)-5-(4-ethoxyphenyl)-7-methyl- [ACD/Index Name]
292057-95-5 [RN]
5-(4-Ethoxy-phenyl)-7-methyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (4-acetyl-phenyl)-amide
AC1LOEKM
AC1Q36CQ
AGN-PC-0K2683
MolPort-001-663-693
More...

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

BIM-0014544.P001 [DBID]
CBMicro_014534 [DBID]
EU-0071026 [DBID]
ZINC00994112 [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: 1.643
    Molar Refractivity: 118.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.88
    ACD/KOC (pH 5.5): 2122.25
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.59
    ACD/KOC (pH 7.4): 2120.31
    Polar Surface Area: 86 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 328.0±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-014  (Modified Grain method)
    Subcooled liquid VP: 8.97E-012 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):  0.2673
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -17.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9538
   Biowin2 (Non-Linear Model)     :   0.8991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0736  (months      )
   Biowin4 (Primary Survey Model) :   3.4416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0926
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4049
 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):  1.2E-009 Pa (8.97E-012 mm Hg)
  Log Koa (Koawin est  ): 22.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+003 
       Octanol/air (Koa) model:  1.06E+010 
   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 =  77.5652 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 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    :  588
      Log Koc:  2.769 

 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 = 2.039 (BCF = 109.3)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.711E+016  hours   (1.963E+015 days)
    Half-Life from Model Lake :  5.14E+017  hours   (2.141E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       2.09e-008       3.31         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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