ChemSpider 2D Image | N-(3,4-Difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide | C20H16F2N4O3

N-(3,4-Difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide

  • Molecular FormulaC20H16F2N4O3
  • Average mass398.363 Da
  • Monoisotopic mass398.119049 Da
  • ChemSpider ID21361139

More details:

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

N-(3,4-Difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide [ACD/IUPAC Name]
N-(3,4-Difluorophényl)-3-(4-méthoxyphényl)-5-oxo-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidine-7-carboxamide [French] [ACD/IUPAC Name]
N-(3,4-Difluorphenyl)-3-(4-methoxyphenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-carboxamid [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-7-carboxamide, N-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-3-(4-methoxyphenyl)-5-oxo- [ACD/Index Name]
pyrazolo[1,5-a]pyrimidine-7-carboxamide, N-(3,4-difluorophenyl)-6,7-dihydro-5-hydroxy-3-(4-methoxyphenyl)-
1171728-44-1 [RN]
N-(3,4-difluorophenyl)-5-hydroxy-3-(4-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 100.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.31
    ACD/KOC (pH 5.5): 232.33
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 11.49
    ACD/KOC (pH 7.4): 174.38
    Polar Surface Area: 89 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 271.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-016  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  14.13
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -17.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7200
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3926  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0181
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4774
 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):  1.88E-011 Pa (1.41E-013 mm Hg)
  Log Koa (Koawin est  ): 19.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+005 
       Octanol/air (Koa) model:  1.71E+007 
   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 = 105.8194 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 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    :  2132
      Log Koc:  3.329 

 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 = 1.415 (BCF = 26.01)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.902E+015  hours   (2.459E+014 days)
    Half-Life from Model Lake : 6.438E+016  hours   (2.683E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       5.34e-006       2.43         1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr

    Click to predict properties on the Chemicalize site


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