ChemSpider 2D Image | N-{2-[(4-Chlorophenyl)carbamoyl]-1-benzofuran-3-yl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide | C25H17ClN4O4

N-{2-[(4-Chlorophenyl)carbamoyl]-1-benzofuran-3-yl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC25H17ClN4O4
  • Average mass472.880 Da
  • Monoisotopic mass472.093842 Da
  • ChemSpider ID12019707

More details:

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

1H-Pyrazole-5-carboxamide, N-[2-[[(4-chlorophenyl)amino]carbonyl]-3-benzofuranyl]-3-(2-hydroxyphenyl)- [ACD/Index Name]
N-{2-[(4-Chlorophenyl)carbamoyl]-1-benzofuran-3-yl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-{2-[(4-Chlorophényl)carbamoyl]-1-benzofuran-3-yl}-3-(2-hydroxyphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
N-{2-[(4-Chlorphenyl)carbamoyl]-1-benzofuran-3-yl}-3-(2-hydroxyphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1095912-39-2 [RN]
N-(2-((4-chlorophenyl)carbamoyl)benzofuran-3-yl)-5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxamide
N-(4-chlorophenyl)(3-{[3-(2-hydroxyphenyl)pyrazol-5-yl]carbonylamino}benzo[d]furan-2-yl)carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 612.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 324.0±31.5 °C
    Index of Refraction: 1.771
    Molar Refractivity: 129.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 764.87
    ACD/KOC (pH 5.5): 4030.11
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 624.32
    ACD/KOC (pH 7.4): 3289.57
    Polar Surface Area: 120 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 77.1±3.0 dyne/cm
    Molar Volume: 311.3±3.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  810.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-022  (Modified Grain method)
    Subcooled liquid VP: 4.27E-018 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):  0.4409
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -20.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8761
   Biowin2 (Non-Linear Model)     :   0.6386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8955  (months      )
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2642
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8618
 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):  5.69E-016 Pa (4.27E-018 mm Hg)
  Log Koa (Koawin est  ): 24.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+009 
       Octanol/air (Koa) model:  1.51E+012 
   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 =  96.1349 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.778E+005
      Log Koc:  5.250 

 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 = 2.874 (BCF = 748)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.317E+018  hours   (3.049E+017 days)
    Half-Life from Model Lake : 7.982E+019  hours   (3.326E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000491        2.67         1000       
   Water     7.37            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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