ChemSpider 2D Image | 6-Ethyl-4-oxo-N-(4-sulfamoylphenyl)-4H-chromene-2-carboxamide | C18H16N2O5S

6-Ethyl-4-oxo-N-(4-sulfamoylphenyl)-4H-chromene-2-carboxamide

  • Molecular FormulaC18H16N2O5S
  • Average mass372.395 Da
  • Monoisotopic mass372.078003 Da
  • ChemSpider ID4079121

More details:

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

4H-1-Benzopyran-2-carboxamide, N-[4-(aminosulfonyl)phenyl]-6-ethyl-4-oxo- [ACD/Index Name]
6-Ethyl-4-oxo-N-(4-sulfamoylphenyl)-4H-chromen-2-carboxamid [German] [ACD/IUPAC Name]
6-Ethyl-4-oxo-N-(4-sulfamoylphenyl)-4H-chromene-2-carboxamide [ACD/IUPAC Name]
6-Éthyl-4-oxo-N-(4-sulfamoylphényl)-4H-chromène-2-carboxamide [French] [ACD/IUPAC Name]
(6-ethyl-4-oxochromen-2-yl)-N-(4-sulfamoylphenyl)carboxamide
6-ethyl-4-oxo-N-(4-sulfamoylphenyl)chromene-2-carboxamide
874400-93-8 [RN]
AC1NKXTW
AF-399/43343346
AGN-PC-0LJ0RF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05345530 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 94.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.74
    ACD/KOC (pH 5.5): 164.30
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.72
    ACD/KOC (pH 7.4): 163.91
    Polar Surface Area: 124 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 68.6±3.0 dyne/cm
    Molar Volume: 255.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-013  (Modified Grain method)
    Subcooled liquid VP: 5.85E-011 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):  61.87
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -14.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9738
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1666  (months      )
   Biowin4 (Primary Survey Model) :   3.5023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0523
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8886
 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):  7.8E-009 Pa (5.85E-011 mm Hg)
  Log Koa (Koawin est  ): 17.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  385 
       Octanol/air (Koa) model:  2.62E+004 
   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 =  44.7492 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  589.9
      Log Koc:  2.771 

 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 = 0.141 (BCF = 1.384)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+013  hours   (1.361E+012 days)
    Half-Life from Model Lake : 3.562E+014  hours   (1.484E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       6.2e-006        4.85         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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