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Search term: MF = 'C_{19}H_{17}NO_{5}S'
ChemSpider 2D Image | 4-Methoxy-N-(9-oxo-6,7,8,9-tetrahydro-dibenzofuran-2-yl)-benzenesulfonamide | C19H17NO5S

4-Methoxy-N-(9-oxo-6,7,8,9-tetrahydro-dibenzofuran-2-yl)-benzenesulfonamide

  • Molecular FormulaC19H17NO5S
  • Average mass371.407 Da
  • Monoisotopic mass371.082733 Da
  • ChemSpider ID920484

More details:

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

4-Methoxy-N-(9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-(9-oxo-6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-(9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methoxy-N-(9-oxo-6,7,8,9-tetrahydro-dibenzofuran-2-yl)-benzenesulfonamide
Benzenesulfonamide, 4-methoxy-N-(6,7,8,9-tetrahydro-9-oxo-2-dibenzofuranyl)- [ACD/Index Name]
494827-89-3 [RN]
4-methoxy-N-(9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)benzenesulfonamide
8-{[(4-methoxyphenyl)sulfonyl]amino}-2,3,4-trihydrobenzo[d]benzo[1,2-b]furan-1-one
AC1LL68E
AGN-PC-0K085E
More...

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

AQ-390/42425727 [DBID]
BAS 05336721 [DBID]
EU-0014979 [DBID]
ZINC00793398 [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: 574.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.4±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 301.82
    ACD/KOC (pH 5.5): 2070.69
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 229.50
    ACD/KOC (pH 7.4): 1574.48
    Polar Surface Area: 94 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 262.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  2.296
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.023E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7641
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2230  (months      )
   Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0381
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4872
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  28.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9179 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.924E+004
      Log Koc:  4.466 

 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 = 1.436 (BCF = 27.31)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.141E+008  hours   (2.976E+007 days)
    Half-Life from Model Lake : 7.791E+009  hours   (3.246E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00253         1.21         1000       
   Water     9.03            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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