ChemSpider 2D Image | 5-[(2-Chlorobenzoyl)amino]-N-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide | C24H19ClN4O3

5-[(2-Chlorobenzoyl)amino]-N-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC24H19ClN4O3
  • Average mass446.886 Da
  • Monoisotopic mass446.114563 Da
  • ChemSpider ID910735

More details:

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

1H-Pyrazole-4-carboxamide, 5-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-1-phenyl- [ACD/Index Name]
5-[(2-Chlorbenzoyl)amino]-N-(2-methoxyphenyl)-1-phenyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-[(2-Chlorobenzoyl)amino]-N-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-[(2-Chlorobenzoyl)amino]-N-(2-méthoxyphényl)-1-phényl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
{5-[(2-chlorophenyl)carbonylamino]-1-phenylpyrazol-4-yl}-N-(2-methoxyphenyl)ca rboxamide
{5-[(2-chlorophenyl)carbonylamino]-1-phenylpyrazol-4-yl}-N-(2-methoxyphenyl)carboxamide
301322-43-0 [RN]
5-(2-CHLOROBENZAMIDO)-N-(2-METHOXYPHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBOXAMIDE
5-(2-CHLOROBENZAMIDO)-N-(2-METHOXYPHENYL)-1-PHENYLPYRAZOLE-4-CARBOXAMIDE
5-(2-Chloro-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid (2-methoxy-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2216/0093264 [DBID]
BAS 00487495 [DBID]
EU-0069690 [DBID]
ZINC00751842 [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: 519.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 123.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2962.36
    ACD/KOC (pH 5.5): 10631.20
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2962.20
    ACD/KOC (pH 7.4): 10630.62
    Polar Surface Area: 85 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 339.0±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1.082
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.413E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -17.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0327
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8605  (months      )
   Biowin4 (Primary Survey Model) :   3.5305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0473
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7213
 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):  2.2E-011 Pa (1.65E-013 mm Hg)
  Log Koa (Koawin est  ): 21.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  6.28E+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 =  24.6543 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.206 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    :  1.325E+004
      Log Koc:  4.122 

 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 = 2.148 (BCF = 140.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.584E+016  hours   (1.077E+015 days)
    Half-Life from Model Lake : 2.819E+017  hours   (1.175E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       2.88e-006       10.4         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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