ChemSpider 2D Image | N-(1-Benzyl-1H-pyrazol-4-yl)-1,3-diphenyl-1H-pyrazole-4-carboxamide | C26H21N5O

N-(1-Benzyl-1H-pyrazol-4-yl)-1,3-diphenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC26H21N5O
  • Average mass419.478 Da
  • Monoisotopic mass419.174622 Da
  • ChemSpider ID3768559

More details:

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

1H-Pyrazole-4-carboxamide, 1,3-diphenyl-N-[1-(phenylmethyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
N-(1-Benzyl-1H-pyrazol-4-yl)-1,3-diphenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-1H-pyrazol-4-yl)-1,3-diphenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-(1-Benzyl-1H-pyrazol-4-yl)-1,3-diphényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1,3-Diphenyl-1H-pyrazole-4-carboxylic acid (1-benzyl-1H-pyrazol-4-yl)-amide
494217-46-8 [RN]
MFCD02243940
N-(1-BENZYLPYRAZOL-4-YL)-1,3-DIPHENYLPYRAZOLE-4-CARBOXAMIDE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.3±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 127.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1283.83
    ACD/KOC (pH 5.5): 5843.24
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1283.97
    ACD/KOC (pH 7.4): 5843.90
    Polar Surface Area: 65 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 341.2±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-015  (Modified Grain method)
    Subcooled liquid VP: 2.49E-012 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):  0.2657
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.731E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -16.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3170
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8023
 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):  3.32E-010 Pa (2.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+003 
       Octanol/air (Koa) model:  8.87E+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 = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  1.247E+005
      Log Koc:  5.096 

 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 = 2.853 (BCF = 712.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+015  hours   (1.81E+014 days)
    Half-Life from Model Lake :  4.74E+016  hours   (1.975E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.37e-006       1.28         1000       
   Water     9.69            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.33            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement