ChemSpider 2D Image | N-(2-Oxo-2H-chromen-6-yl)-1-benzofuran-2-carboxamide | C18H11NO4

N-(2-Oxo-2H-chromen-6-yl)-1-benzofuran-2-carboxamide

  • Molecular FormulaC18H11NO4
  • Average mass305.284 Da
  • Monoisotopic mass305.068817 Da
  • ChemSpider ID832083

More details:

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

2-Benzofurancarboxamide, N-(2-oxo-2H-1-benzopyran-6-yl)- [ACD/Index Name]
N-(2-Oxo-2H-chromen-6-yl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-Oxo-2H-chromen-6-yl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(2-Oxo-2H-chromén-6-yl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
708294-55-7 [RN]
benzo[d]furan-2-yl-N-(2-oxochromen-6-yl)carboxamide
Benzofuran-2-carboxylic acid (2-oxo-2H-chromen-6-yl)-amide
N-(2-ketochromen-6-yl)coumarilamide
N-(2-oxo-2H-chromen-6-yl)benzofuran-2-carboxamide
N-(2-oxochromen-6-yl)-1-benzofuran-2-carboxamide

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

BAS 08207938 [DBID]
MLS000122742 [DBID]
SMR000120128 [DBID]
TimTec1_007589 [DBID]
ZINC00567110 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 439.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.5±28.7 °C
    Index of Refraction: 1.725
    Molar Refractivity: 84.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.30
    ACD/KOC (pH 5.5): 781.91
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.29
    ACD/KOC (pH 7.4): 781.86
    Polar Surface Area: 69 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 212.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-009 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):  80.92
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.397E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3524
   Biowin6 (MITI Non-Linear Model):   0.1259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4704
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 13.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8567 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.383 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1930
      Log Koc:  3.286 

 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 = 1.239 (BCF = 17.32)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.643E+009  hours   (2.768E+008 days)
    Half-Life from Model Lake : 7.247E+010  hours   (3.019E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00069         3.49         1000       
   Water     15.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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