ChemSpider 2D Image | 5-Chloro-3-methyl-N-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide | C18H16ClN3O

5-Chloro-3-methyl-N-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC18H16ClN3O
  • Average mass325.792 Da
  • Monoisotopic mass325.098175 Da
  • ChemSpider ID591064

More details:

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

1H-Pyrazole-4-carboxamide, 5-chloro-3-methyl-N-(4-methylphenyl)-1-phenyl- [ACD/Index Name]
5-Chlor-3-methyl-N-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-3-methyl-N-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-Chloro-3-méthyl-N-(4-méthylphényl)-1-phényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(4-methylphenyl)carboxamide
356564-62-0 [RN]
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid p-tolylamide
5-chloro-3-methyl-N-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide

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

MLS000588002 [DBID]
SMR000211989 [DBID]
ZINC00042619 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 431.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.9±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 844.72
    ACD/KOC (pH 5.5): 4330.52
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 844.70
    ACD/KOC (pH 7.4): 4330.39
    Polar Surface Area: 47 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 261.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  1.958
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.8820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0907  (months      )
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0326
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5183
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 17.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  4.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9886 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3643
      Log Koc:  3.561 

 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 = 2.587 (BCF = 386.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.843E+011  hours   (1.601E+010 days)
    Half-Life from Model Lake : 4.192E+012  hours   (1.747E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       9.17e-007       4.75         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement