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Search term: MF = 'C_{25}H_{23}N_{3}O'
ChemSpider 2D Image | 5-Methyl-1,3-diphenyl-N-(1-phenylethyl)-1H-pyrazole-4-carboxamide | C25H23N3O

5-Methyl-1,3-diphenyl-N-(1-phenylethyl)-1H-pyrazole-4-carboxamide

  • Molecular FormulaC25H23N3O
  • Average mass381.470 Da
  • Monoisotopic mass381.184113 Da
  • ChemSpider ID2805466

More details:

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

1H-Pyrazole-4-carboxamide, 5-methyl-1,3-diphenyl-N-(1-phenylethyl)- [ACD/Index Name]
5-Methyl-1,3-diphenyl-N-(1-phenylethyl)-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Methyl-1,3-diphenyl-N-(1-phenylethyl)-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-Méthyl-1,3-diphényl-N-(1-phényléthyl)-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
514218-32-7 [RN]
5-Methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid (1-phenyl-ethyl)-amide
5-methyl-1,3-diphenyl-N-(1-phenylethyl)pyrazole-4-carboxamide
AC1MT135
AGN-PC-0JZB0Z
AKOS003765178
More...

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

AK-968/12385276 [DBID]
MLS000545875 [DBID]
SMR000159398 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 561.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.4±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 118.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4652.37
    ACD/KOC (pH 5.5): 14686.35
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4652.36
    ACD/KOC (pH 7.4): 14686.34
    Polar Surface Area: 47 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 336.5±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-010 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):  0.08485
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2150
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1407
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9270
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 19.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  1.61E+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 =  61.1579 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.099 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    :  7.192E+005
      Log Koc:  5.857 

 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 = 3.512 (BCF = 3252)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+013  hours   (4.332E+011 days)
    Half-Life from Model Lake : 1.134E+014  hours   (4.725E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       7.09e-006       4.2          1000       
   Water     5.61            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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