ChemSpider 2D Image | 5,6-Dimethyl-1-[(4-nitrophenyl)sulfonyl]-1H-benzimidazole | C15H13N3O4S

5,6-Dimethyl-1-[(4-nitrophenyl)sulfonyl]-1H-benzimidazole

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID626774

More details:

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

1H-Benzimidazole, 5,6-dimethyl-1-[(4-nitrophenyl)sulfonyl]- [ACD/Index Name]
5,6-Dimethyl-1-(4-nitro-benzenesulfonyl)-1H-benzoimidazole
5,6-Dimethyl-1-[(4-nitrophenyl)sulfonyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
5,6-Dimethyl-1-[(4-nitrophenyl)sulfonyl]-1H-benzimidazole [ACD/IUPAC Name]
5,6-Diméthyl-1-[(4-nitrophényl)sulfonyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-({4-nitrophenyl}sulfonyl)-5,6-dimethyl-1H-benzimidazole
1-[(5,6-dimethylbenzimidazolyl)sulfonyl]-4-nitrobenzene
325812-60-0 [RN]
5,6-dimethyl-1-((4-nitrophenyl)sulfonyl)-1H-benzo[d]imidazole
5,6-dimethyl-1-(4-nitrobenzenesulfonyl)-1H-1,3-benzodiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13701869 [DBID]
BAS 01126421 [DBID]
EU-0043229 [DBID]
ZINC00117363 [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: 567.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.2±30.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 86.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.60
    ACD/KOC (pH 5.5): 950.93
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.60
    ACD/KOC (pH 7.4): 950.94
    Polar Surface Area: 106 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 60.0±7.0 dyne/cm
    Molar Volume: 228.0±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  3.618
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3941
   Biowin2 (Non-Linear Model)     :   0.0452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1476  (months      )
   Biowin4 (Primary Survey Model) :   3.1242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3208
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7895
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  34.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5321 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 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    :  7424
      Log Koc:  3.871 

 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 = 1.965 (BCF = 92.23)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+009  hours   (8.864E+007 days)
    Half-Life from Model Lake : 2.321E+010  hours   (9.669E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00119         2.22         1000       
   Water     9.37            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.729           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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