ChemSpider 2D Image | 5-[(4-Methylbenzoyl)amino]-1-phenyl-N-(3-pyridinyl)-1H-pyrazole-4-carboxamide | C23H19N5O2

5-[(4-Methylbenzoyl)amino]-1-phenyl-N-(3-pyridinyl)-1H-pyrazole-4-carboxamide

  • Molecular FormulaC23H19N5O2
  • Average mass397.429 Da
  • Monoisotopic mass397.153870 Da
  • ChemSpider ID1142943

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

1H-Pyrazole-4-carboxamide, 5-[(4-methylbenzoyl)amino]-1-phenyl-N-3-pyridinyl- [ACD/Index Name]
5-[(4-Methylbenzoyl)amino]-1-phenyl-N-(3-pyridinyl)-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-[(4-Methylbenzoyl)amino]-1-phenyl-N-(3-pyridinyl)-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-[(4-Méthylbenzoyl)amino]-1-phényl-N-(3-pyridinyl)-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
387832-67-9 [RN]
5-(4-METHYLBENZAMIDO)-1-PHENYL-N-(PYRIDIN-3-YL)-1H-PYRAZOLE-4-CARBOXAMIDE
5-(4-METHYLBENZAMIDO)-1-PHENYL-N-(PYRIDIN-3-YL)PYRAZOLE-4-CARBOXAMIDE
5-[(4-methylbenzoyl)amino]-1-phenyl-N-3-pyridinyl-1H-pyrazole-4-carboxamide
5-[(4-methylbenzoyl)amino]-1-phenyl-N-pyridin-3-ylpyrazole-4-carboxamide
AC1LRAIA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0034900.P001 [DBID]
CBMicro_034925 [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: 497.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.6±28.7 °C
    Index of Refraction: 1.667
    Molar Refractivity: 116.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 211.82
    ACD/KOC (pH 5.5): 1576.25
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 227.44
    ACD/KOC (pH 7.4): 1692.50
    Polar Surface Area: 89 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 52.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-016  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  3.552
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -19.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0068
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9455  (months      )
   Biowin4 (Primary Survey Model) :   3.6028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1482
 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):  1.05E-010 Pa (7.84E-013 mm Hg)
  Log Koa (Koawin est  ): 22.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+004 
       Octanol/air (Koa) model:  1.1E+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 =  18.4576 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.954 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    :  1.786E+004
      Log Koc:  4.252 

 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 = 1.961 (BCF = 91.44)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-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:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       1.89e-008       13.9         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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