ChemSpider 2D Image | [(4-Acetamidophenyl)sulfonyl][3-(1-benzyl-1H-imidazol-3-ium-3-yl)quinoxalin-2-yl]azanide | C26H22N6O3S

[(4-Acetamidophenyl)sulfonyl][3-(1-benzyl-1H-imidazol-3-ium-3-yl)quinoxalin-2-yl]azanide

  • Molecular FormulaC26H22N6O3S
  • Average mass498.556 Da
  • Monoisotopic mass498.147400 Da
  • ChemSpider ID1476282

More details:

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

[(4-Acetamidophenyl)sulfonyl][3-(1-benzyl-1H-imidazol-3-ium-3-yl)quinoxalin-2-yl]azanide
[(4-Acetamidophenyl)sulfonyl][3-(3-benzyl-1H-imidazol-3-ium-1-yl)-2-chinoxalinyl]azanid [German] [ACD/IUPAC Name]
[(4-Acetamidophenyl)sulfonyl][3-(3-benzyl-1H-imidazol-3-ium-1-yl)-2-quinoxalinyl]azanide [ACD/IUPAC Name]
[(4-Acétamidophényl)sulfonyl][3-(3-benzyl-1H-imidazol-3-ium-1-yl)-2-quinoxalinyl]azanide [French] [ACD/IUPAC Name]
1H-Imidazolium, 1-[3-[[[4-(acetylamino)phenyl]sulfonyl]amino]-2-quinoxalinyl]-3-(phenylmethyl)-, inner salt [ACD/Index Name]
1H-Imidazolium, 3-[3-[[[4-(acetylamino)phenyl]sulfonyl]amino]-2-quinoxalinyl]-1-(phenylmethyl)-, inner salt
(4-acetamidophenyl)sulfonyl-[3-(3-benzylimidazol-3-ium-1-yl)quinoxalin-2-yl]azanide
{[4-(acetylamino)phenyl]sulfonyl}[3-(3-benzyl-1H-imidazol-3-ium-1-yl)quinoxalin-2-yl]azanide

    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: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #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: 106 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  798.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-020  (Modified Grain method)
    Subcooled liquid VP: 3.59E-016 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):  0.5622
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.180E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -20.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.6034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0652  (months      )
   Biowin4 (Primary Survey Model) :   3.3388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5683
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1274
 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):  4.79E-014 Pa (3.59E-016 mm Hg)
  Log Koa (Koawin est  ): 24.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+007 
       Octanol/air (Koa) model:  4.36E+011 
   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 =  57.8749 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 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    :  2.761E+005
      Log Koc:  5.441 

 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 = 2.108 (BCF = 128.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+019  hours   (8.843E+017 days)
    Half-Life from Model Lake : 2.315E+020  hours   (9.646E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       2.31e-006       4.44         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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