ChemSpider 2D Image | 2-Oxo-N-(3-sulfamoylphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide | C17H13N3O5S2

2-Oxo-N-(3-sulfamoylphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide

  • Molecular FormulaC17H13N3O5S2
  • Average mass403.432 Da
  • Monoisotopic mass403.029663 Da
  • ChemSpider ID2362511

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

2-Oxo-N-(3-sulfamoylphenyl)-1,2-dihydrobenzo[cd]indol-6-sulfonamid [German] [ACD/IUPAC Name]
2-Oxo-N-(3-sulfamoylphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide [ACD/IUPAC Name]
2-Oxo-N-(3-sulfamoylphényl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide [French] [ACD/IUPAC Name]
Benz[cd]indole-6-sulfonamide, N-[3-(aminosulfonyl)phenyl]-1,2-dihydro-2-oxo- [ACD/Index Name]
2-Oxo-1,2-dihydro-benzo[cd]indole-6-sulfonic acid (3-sulfamoyl-phenyl)-amide
2-oxo-N-(3-sulfamoylphenyl)-1H-benzo[cd]indole-6-sulfonamide
791787-62-7 [RN]
AC1MJ87E
AGN-PC-0KPCIN
AKOS000593004
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10771032 [DBID]
BAS 00460387 [DBID]
ZINC04062852 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.753
    Molar Refractivity: 100.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.32
    ACD/KOC (pH 5.5): 82.03
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.56
    ACD/KOC (pH 7.4): 63.20
    Polar Surface Area: 152 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 81.8±3.0 dyne/cm
    Molar Volume: 245.5±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-016  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  6.215
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.142E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -16.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7656
   Biowin2 (Non-Linear Model)     :   0.4928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2875
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5907
 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):  8.37E-011 Pa (6.28E-013 mm Hg)
  Log Koa (Koawin est  ): 17.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+004 
       Octanol/air (Koa) model:  2.21E+005 
   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 =  14.3447 E-12 cm3/molecule-sec
      Half-Life =     0.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.948 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    :  3810
      Log Koc:  3.581 

 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 = 0.708 (BCF = 5.103)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.391E+014  hours   (2.663E+013 days)
    Half-Life from Model Lake : 6.972E+015  hours   (2.905E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.87e-005       17.9         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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