ChemSpider 2D Image | 5-(4-Ethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C23H22N4O3

5-(4-Ethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC23H22N4O3
  • Average mass402.446 Da
  • Monoisotopic mass402.169189 Da
  • ChemSpider ID2159154

More details:

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

5-(4-Ethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
5-(4-Ethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
5-(4-Éthoxyphényl)-N-(2-hydroxy-5-méthylphényl)-7-méthylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, 5-(4-ethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-methyl- [ACD/Index Name]
[5-(4-ethoxyphenyl)-7-methyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]-N-(2-hydroxy-5-methylphenyl)carboxamide
5-(4-Ethoxy-phenyl)-7-methyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (2-hydroxy-5-methyl-phenyl)-amide
6078-61-1 [RN]

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

BIM-0011666.P001 [DBID]
CBMicro_011610 [DBID]
ZINC01517055 [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: 1.652
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 358.56
ACD/KOC (pH 5.5): 2344.79
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 351.69
ACD/KOC (pH 7.4): 2299.87
Polar Surface Area: 89 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 311.9±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-016  (Modified Grain method)
    Subcooled liquid VP: 5.68E-013 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):  0.08229
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.261E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -19.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1232
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1041  (months      )
   Biowin4 (Primary Survey Model) :   3.4523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1076
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1291
 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):  7.57E-011 Pa (5.68E-013 mm Hg)
  Log Koa (Koawin est  ): 24.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+004 
       Octanol/air (Koa) model:  8.07E+011 
   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 =  88.7356 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5639
      Log Koc:  3.751 

 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 = 3.407 (BCF = 2555)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.387E+017  hours   (3.078E+016 days)
    Half-Life from Model Lake : 8.059E+018  hours   (3.358E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       1.66e-008       2.89         1000       
   Water     4.77            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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