ChemSpider 2D Image | 2-{[1-(Phenylsulfonyl)-1H-benzimidazol-2-yl]sulfanyl}-N-(2-pyridinyl)acetamide | C20H16N4O3S2

2-{[1-(Phenylsulfonyl)-1H-benzimidazol-2-yl]sulfanyl}-N-(2-pyridinyl)acetamide

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID7793007

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

2-{[1-(Phenylsulfonyl)-1H-benzimidazol-2-yl]sulfanyl}-N-(2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-{[1-(Phenylsulfonyl)-1H-benzimidazol-2-yl]sulfanyl}-N-(2-pyridinyl)acetamide [ACD/IUPAC Name]
2-{[1-(Phénylsulfonyl)-1H-benzimidazol-2-yl]sulfanyl}-N-(2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1-(phenylsulfonyl)-1H-benzimidazol-2-yl]thio]-N-2-pyridinyl- [ACD/Index Name]
2-(1-Benzenesulfonyl-1H-benzoimidazol-2-ylsulfanyl)-N-pyridin-2-yl-acetamide
2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-N-pyridin-2-ylacetamide
2-{[1-(phenylsulfonyl)-1H-benzimidazol-2-yl]sulfanyl}-N-(pyridin-2-yl)acetamide
727386-54-1 [RN]
AGN-PC-0MSXO3
AKOS003365869
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/42876203 [DBID]
ZINC08399955 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 105.90
    ACD/KOC (pH 5.5): 978.60
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.24
    ACD/KOC (pH 7.4): 981.74
    Polar Surface Area: 128 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 297.3±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-017  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  3.086
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -19.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7291
   Biowin2 (Non-Linear Model)     :   0.4584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0147  (months      )
   Biowin4 (Primary Survey Model) :   3.4269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3013
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0871
 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):  1.87E-011 Pa (1.4E-013 mm Hg)
  Log Koa (Koawin est  ): 23.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+005 
       Octanol/air (Koa) model:  3.85E+010 
   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 = 208.2369 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  4.393E+004
      Log Koc:  4.643 

 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 = 1.864 (BCF = 73.18)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.622E+018  hours   (1.509E+017 days)
    Half-Life from Model Lake : 3.952E+019  hours   (1.647E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       2.46e-008       1.23         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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