ChemSpider 2D Image | acetamide, N-(5-chloro-2-pyridinyl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]- | C15H13ClN4OS

acetamide, N-(5-chloro-2-pyridinyl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]-

  • Molecular FormulaC15H13ClN4OS
  • Average mass332.808 Da
  • Monoisotopic mass332.049866 Da
  • ChemSpider ID1836636

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

acetamide, N-(5-chloro-2-pyridinyl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]-
Acetamide, N-(5-chloro-2-pyridinyl)-2-[(6-methyl-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
N-(5-Chlor-2-pyridinyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-2-[(6-méthyl-1H-benzimidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
502970-61-8 [RN]
MFCD02818368
N-(5-chloro-2-pyridinyl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide
N-(5-Chloro-pyridin-2-yl)-2-(5-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetamide
N-(5-chloropyridin-2-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03343984 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.711
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 247.72
    ACD/KOC (pH 5.5): 1728.49
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 284.67
    ACD/KOC (pH 7.4): 1986.33
    Polar Surface Area: 96 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 77.7±5.0 dyne/cm
    Molar Volume: 227.7±5.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.07E-011 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):  14.31
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -16.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5169
   Biowin2 (Non-Linear Model)     :   0.1089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9139  (months      )
   Biowin4 (Primary Survey Model) :   3.3204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4114
 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):  6.76E-009 Pa (5.07E-011 mm Hg)
  Log Koa (Koawin est  ): 19.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  444 
       Octanol/air (Koa) model:  1.02E+007 
   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 = 134.4360 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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    :  5070
      Log Koc:  3.705 

 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 = 1.770 (BCF = 58.93)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+015  hours   (4.646E+013 days)
    Half-Life from Model Lake : 1.216E+016  hours   (5.068E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.5e-007        1.91         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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