ChemSpider 2D Image | 4-tert-butyl-N-(9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)benzenesulfonamide | C22H23NO4S

4-tert-butyl-N-(9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)benzenesulfonamide

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID1000587

More details:






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

4-tert-butyl-N-(9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide
4-tert-butyl-N-(9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)benzenesulfonamide
8-({[4-(tert-butyl)phenyl]sulfonyl}amino)-2,3,4-trihydrobenzo[d]benzo[1,2-b]furan-1-one

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

ChemDiv1_028761 [DBID]
EU-0044794 [DBID]
ZINC00944073 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 562.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±30.7 °C
Index of Refraction: 1.633
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3464.99
ACD/KOC (pH 5.5): 11883.62
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2815.52
ACD/KOC (pH 7.4): 9656.16
Polar Surface Area: 85 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 305.5±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.04355
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -8.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4359
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0113  (months      )
   Biowin4 (Primary Survey Model) :   3.0301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2425
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1586
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 14.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  42.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9111 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.932E+005
      Log Koc:  5.467 

 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 = 2.844 (BCF = 698.7)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+007  hours   (7.059E+005 days)
    Half-Life from Model Lake : 1.848E+008  hours   (7.701E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0151          1.23         1000       
   Water     4.18            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  50.7            1.3e+004     0          
     Persistence Time: 3.4e+003 hr




                    

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