ChemSpider 2D Image | N-(2-Carbamoylphenyl)-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide | C24H20N4O2

N-(2-Carbamoylphenyl)-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC24H20N4O2
  • Average mass396.441 Da
  • Monoisotopic mass396.158630 Da
  • ChemSpider ID2527019

More details:

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

1H-Pyrazole-4-carboxamide, N-[2-(aminocarbonyl)phenyl]-5-methyl-1,3-diphenyl- [ACD/Index Name]
N-(2-Carbamoylphenyl)-5-methyl-1,3-diphenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(2-Carbamoylphenyl)-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-(2-Carbamoylphényl)-5-méthyl-1,3-diphényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
2-[(5-methyl-1,3-diphenylpyrazol-4-yl)carbonylamino]benzamide
512810-42-3 [RN]
5-Methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid (2-carbamoyl-phenyl)-amide
N-(2-carbamoylphenyl)-5-methyl-1,3-diphenylpyrazole-4-carboxamide
N-[2-(aminocarbonyl)phenyl]-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.3±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 116.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.75
    ACD/KOC (pH 5.5): 2836.62
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 467.74
    ACD/KOC (pH 7.4): 2836.57
    Polar Surface Area: 90 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 315.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-016  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.8255
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -17.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2900
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1838  (months      )
   Biowin4 (Primary Survey Model) :   3.6279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0575
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5711
 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):  4.92E-011 Pa (3.69E-013 mm Hg)
  Log Koa (Koawin est  ): 21.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+004 
       Octanol/air (Koa) model:  5.79E+008 
   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 =  56.2295 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.283 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    :  1.669E+004
      Log Koc:  4.222 

 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 = 2.538 (BCF = 345.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.939E+015  hours   (2.891E+014 days)
    Half-Life from Model Lake :  7.57E+016  hours   (3.154E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       4.19e-006       4.56         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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