ChemSpider 2D Image | N-{2-[(4-Chlorophenyl)carbamoyl]-1-benzofuran-3-yl}-9H-xanthene-9-carboxamide | C29H19ClN2O4

N-{2-[(4-Chlorophenyl)carbamoyl]-1-benzofuran-3-yl}-9H-xanthene-9-carboxamide

  • Molecular FormulaC29H19ClN2O4
  • Average mass494.925 Da
  • Monoisotopic mass494.103333 Da
  • ChemSpider ID20779622

More details:

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

9H-Xanthene-9-carboxamide, N-[2-[[(4-chlorophenyl)amino]carbonyl]-3-benzofuranyl]- [ACD/Index Name]
N-{2-[(4-Chlorophenyl)carbamoyl]-1-benzofuran-3-yl}-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-{2-[(4-Chlorophényl)carbamoyl]-1-benzofuran-3-yl}-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
N-{2-[(4-Chlorphenyl)carbamoyl]-1-benzofuran-3-yl}-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
887896-35-7 [RN]
N-(2-((4-chlorophenyl)carbamoyl)benzofuran-3-yl)-9H-xanthene-9-carboxamide
N-[2-[(4-chlorophenyl)carbamoyl]-1-benzofuran-3-yl]-9H-xanthene-9-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 644.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±31.5 °C
    Index of Refraction: 1.742
    Molar Refractivity: 138.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 6.36
    ACD/BCF (pH 5.5): 40114.91
    ACD/KOC (pH 5.5): 68648.16
    ACD/LogD (pH 7.4): 6.36
    ACD/BCF (pH 7.4): 40109.18
    ACD/KOC (pH 7.4): 68638.37
    Polar Surface Area: 81 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 343.4±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-018  (Modified Grain method)
    Subcooled liquid VP: 6.92E-015 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):  0.0001174
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0341e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -14.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.8978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6574  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1839
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1322
 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):  9.23E-013 Pa (6.92E-015 mm Hg)
  Log Koa (Koawin est  ): 21.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+006 
       Octanol/air (Koa) model:  2.76E+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 =  59.1221 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.171 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    :  1.524E+007
      Log Koc:  7.183 

 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 = 4.446 (BCF = 2.794e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+013  hours   (5.218E+011 days)
    Half-Life from Model Lake : 1.366E+014  hours   (5.693E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0107          4.34         1000       
   Water     0.856           4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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