ChemSpider 2D Image | N-[4-(Acetylsulfamoyl)phenyl]-2-oxo-2H-chromene-3-carboxamide | C18H14N2O6S

N-[4-(Acetylsulfamoyl)phenyl]-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID1026412

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

2H-1-Benzopyran-3-carboxamide, N-[4-[(acetylamino)sulfonyl]phenyl]-2-oxo- [ACD/Index Name]
N-[4-(Acetylsulfamoyl)phenyl]-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-[4-(Acetylsulfamoyl)phenyl]-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-[4-(Acétylsulfamoyl)phényl]-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
141501-93-1 [RN]
2-Oxo-2H-chromene-3-carboxylic acid (4-acetylsulfamoyl-phenyl)-amide
MFCD01329264
N-({4-[(2-oxochromen-3-yl)carbonylamino]phenyl}sulfonyl)acetamide
N-[4-(ACETAMIDOSULFONYL)PHENYL]-2-OXO-2H-CHROMENE-3-CARBOXAMIDE
N-[4-(ACETAMIDOSULFONYL)PHENYL]-2-OXOCHROMENE-3-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11369564 [DBID]
ZINC00994061 [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: 1.659
    Molar Refractivity: 95.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 2.56
    ACD/KOC (pH 5.5): 50.80
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.38
    Polar Surface Area: 127 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 257.9±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-016  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  690.7
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9479
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1054
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4765
 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):  3.93E-011 Pa (2.95E-013 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+004 
       Octanol/air (Koa) model:  294 
   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 =  27.2580 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.709 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  629.8
      Log Koc:  2.799 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.776E+012  hours   (3.24E+011 days)
    Half-Life from Model Lake : 8.483E+013  hours   (3.535E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0129          5.48         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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