ChemSpider 2D Image | N-(5-Chloro-2-hydroxyphenyl)-5-(4-ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide | C22H19ClN4O3

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

  • Molecular FormulaC22H19ClN4O3
  • Average mass422.864 Da
  • Monoisotopic mass422.114563 Da
  • ChemSpider ID1026437

More details:

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

N-(5-Chlor-2-hydroxyphenyl)-5-(4-ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-hydroxyphenyl)-5-(4-ethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-hydroxyphényl)-5-(4-éthoxyphényl)-7-méthylpyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-(5-chloro-2-hydroxyphenyl)-5-(4-ethoxyphenyl)-7-methyl- [ACD/Index Name]
313387-55-2 [RN]
N-(5-chloro-2-hydroxyphenyl)[5-(4-ethoxyphenyl)-7-methyl(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]carboxamide

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

NCGC00101992-01 [DBID]
ZINC00994120 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1585.61
    ACD/KOC (pH 5.5): 6794.01
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1431.31
    ACD/KOC (pH 7.4): 6132.85
    Polar Surface Area: 89 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 306.0±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-016  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.05072
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.077E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -19.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.8043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9273  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0116
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1596
 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):  4.75E-011 Pa (3.56E-013 mm Hg)
  Log Koa (Koawin est  ): 24.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E+004 
       Octanol/air (Koa) model:  1.51E+012 
   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 =  72.2976 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.775 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 = 3.482 (BCF = 3036)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+018  hours   (4.688E+016 days)
    Half-Life from Model Lake : 1.228E+019  hours   (5.115E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       1.74e-008       3.55         1000       
   Water     4.34            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 4.16e+003 hr

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