ChemSpider 2D Image | [3-(1H-3,1-Benzimidazol-1-ium-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl][(4-nitrophenyl)sulfonyl]azanide | C23H14N4O6S

[3-(1H-3,1-Benzimidazol-1-ium-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl][(4-nitrophenyl)sulfonyl]azanide

  • Molecular FormulaC23H14N4O6S
  • Average mass474.445 Da
  • Monoisotopic mass474.063416 Da
  • ChemSpider ID10836111

More details:

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

[3-(1H-3,1-Benzimidazol-1-ium-1-yl)-1,4-dioxo-1,4-dihydro-2-naphtalényl][(4-nitrophényl)sulfonyl]azanide [French] [ACD/IUPAC Name]
[3-(1H-3,1-Benzimidazol-1-ium-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl][(4-nitrophenyl)sulfonyl]azanide [ACD/IUPAC Name]
[3-(1H-3,1-Benzimidazol-1-ium-1-yl)-1,4-dioxo-1,4-dihydro-2-naphthalinyl][(4-nitrophenyl)sulfonyl]azanid [German] [ACD/IUPAC Name]
1H-3,1-Benzimidazolium, 3-[1,4-dihydro-3-[[(4-nitrophenyl)sulfonyl]amino]-1,4-dioxo-2-naphthalenyl]-, inner salt [ACD/Index Name]
1-{3-[(4-nitrobenzenesulfonyl)azanidyl]-1,4-dioxo-1,4-dihydronaphthalen-2-yl}-3H-1λ5,3-benzodiazol-1-ylium
1-{3-[(4-nitrobenzenesulfonyl)azanidyl]-1,4-dioxo-1,4-dihydronaphthalen-2-yl}-3H-1λ5,3-benzodiazol-1-ylium
301154-74-5 [RN]
MFCD02698689

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 142 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  899.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-027  (Modified Grain method)
    Subcooled liquid VP: 2.48E-023 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):  116.9
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3105 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 :   8.46E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.590E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -26.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5349
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1035  (months      )
   Biowin4 (Primary Survey Model) :   3.1173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3693
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6260
 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):  3.31E-021 Pa (2.48E-023 mm Hg)
  Log Koa (Koawin est  ): 27.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+014 
       Octanol/air (Koa) model:  9.14E+014 
   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 =  44.9233 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.857 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    :  1.037E+004
      Log Koc:  4.016 

 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 = -0.689 (BCF = 0.2046)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+025  hours   (6.288E+023 days)
    Half-Life from Model Lake : 1.646E+026  hours   (6.859E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.97e-005       3.98         1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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