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ChemSpider 2D Image | 2-Oxo-N-(4-phenoxyphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide | C23H16N2O4S

2-Oxo-N-(4-phenoxyphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide

  • Molecular FormulaC23H16N2O4S
  • Average mass416.449 Da
  • Monoisotopic mass416.083069 Da
  • ChemSpider ID1133989

More details:

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

2-Oxo-N-(4-phenoxyphenyl)-1,2-dihydrobenzo[cd]indol-6-sulfonamid [German] [ACD/IUPAC Name]
2-Oxo-N-(4-phenoxyphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide [ACD/IUPAC Name]
2-Oxo-N-(4-phénoxyphényl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide [French] [ACD/IUPAC Name]
Benz[cd]indole-6-sulfonamide, 1,2-dihydro-2-oxo-N-(4-phenoxyphenyl)- [ACD/Index Name]
2-oxo-N-(4-phenoxyphenyl)-1H-benzo[cd]indole-6-sulfonamide
794552-16-2 [RN]
AB00277989-02
AC1LQN6H
AGN-PC-0K442I
AKOS002386734
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/10780015 [DBID]
ZINC01192785 [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: 1.727
    Molar Refractivity: 114.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 578.74
    ACD/KOC (pH 5.5): 3303.10
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 555.00
    ACD/KOC (pH 7.4): 3167.60
    Polar Surface Area: 93 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 287.1±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.75E-012 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):  0.00372
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00083958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.108E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -13.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0194
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1885  (months      )
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0899
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6716
 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):  2.33E-010 Pa (1.75E-012 mm Hg)
  Log Koa (Koawin est  ): 19.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  3.79E+006 
   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 =  52.8030 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.583E+004
      Log Koc:  4.818 

 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 = 3.541 (BCF = 3472)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+012  hours   (9.723E+010 days)
    Half-Life from Model Lake : 2.546E+013  hours   (1.061E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00168         4.86         1000       
   Water     4.04            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 4.27e+003 hr

    Click to predict properties on the Chemicalize site


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