ChemSpider 2D Image | 2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide | C21H17ClN4OS

2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide

  • Molecular FormulaC21H17ClN4OS
  • Average mass408.904 Da
  • Monoisotopic mass408.081146 Da
  • ChemSpider ID5639818

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

2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-chlor-2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide [ACD/IUPAC Name]
2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(5-chloro-2-pyridinyl)-2-[[1-(phenylmethyl)-1H-benzimidazol-2-yl]thio]- [ACD/Index Name]
2-(1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-N-(5-chloro-pyridin-2-yl)-acetamide
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(5-chloropyridin-2-yl)acetamide
2-[(1-benzyl-1H-benzimidazol-2-yl)sulfanyl]-N-(5-chloropyridin-2-yl)acetamide
794550-81-5 [RN]
AC1OIVCE
AGN-PC-0LYHYP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/42876184 [DBID]
ZINC04649727 [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: 1.689
    Molar Refractivity: 115.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3075.00
    ACD/KOC (pH 5.5): 10839.77
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3153.30
    ACD/KOC (pH 7.4): 11115.80
    Polar Surface Area: 85 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 302.5±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-015  (Modified Grain method)
    Subcooled liquid VP: 3.37E-012 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):  0.1708
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -16.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5541
   Biowin2 (Non-Linear Model)     :   0.1234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8426  (months      )
   Biowin4 (Primary Survey Model) :   3.2840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3127
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4013
 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):  4.49E-010 Pa (3.37E-012 mm Hg)
  Log Koa (Koawin est  ): 21.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E+003 
       Octanol/air (Koa) model:  3.33E+008 
   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 = 211.9309 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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    :  2.226E+005
      Log Koc:  5.348 

 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 = 3.085 (BCF = 1217)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.893E+014  hours   (3.289E+013 days)
    Half-Life from Model Lake :  8.61E+015  hours   (3.588E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       3.23e-006       1.21         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

    Click to predict properties on the Chemicalize site


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