ChemSpider 2D Image | N-[3-(1H-Benzimidazol-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]-4-nitrobenzenesulfonamide | C23H14N4O6S

N-[3-(1H-Benzimidazol-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]-4-nitrobenzenesulfonamide

  • Molecular FormulaC23H14N4O6S
  • Average mass474.445 Da
  • Monoisotopic mass474.063416 Da
  • ChemSpider ID1736536

More details:






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

Benzenesulfonamide, N-[3-(1H-benzimidazol-1-yl)-1,4-dihydro-1,4-dioxo-2-naphthalenyl]-4-nitro- [ACD/Index Name]
N-[3-(1H-Benzimidazol-1-yl)-1,4-dioxo-1,4-dihydro-2-naphtalényl]-4-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]-4-nitrobenzenesulfonamide [ACD/IUPAC Name]
N-[3-(1H-Benzimidazol-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalinyl]-4-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
MFCD30724098
N-[3-(1H-1,3-benzodiazol-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-4-nitrobenzene-1-sulfonamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 689.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 370.9±34.3 °C
Index of Refraction: 1.755
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 13.39
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 12.89
Polar Surface Area: 152 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 73.8±7.0 dyne/cm
Molar Volume: 300.3±7.0 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-018  (Modified Grain method)
    Subcooled liquid VP: 1.41E-014 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):  0.6386
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38004 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.670E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -16.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2303
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9361  (months      )
   Biowin4 (Primary Survey Model) :   3.0104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5446
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4024
 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):  1.88E-012 Pa (1.41E-014 mm Hg)
  Log Koa (Koawin est  ): 20.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+006 
       Octanol/air (Koa) model:  4.01E+007 
   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 =  44.8863 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.859 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    :  1.449E+004
      Log Koc:  4.161 

 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 = 1.005 (BCF = 10.12)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.168E+015  hours   (1.737E+014 days)
    Half-Life from Model Lake : 4.546E+016  hours   (1.894E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000252        3.98         1000       
   Water     9.62            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.514           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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