ChemSpider 2D Image | N-Butyl-2-({1-[(4-chlorophenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetamide | C19H20ClN3O3S2

N-Butyl-2-({1-[(4-chlorophenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetamide

  • Molecular FormulaC19H20ClN3O3S2
  • Average mass437.963 Da
  • Monoisotopic mass437.063446 Da
  • ChemSpider ID4231237

More details:

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

Acetamide, N-butyl-2-[[1-[(4-chlorophenyl)sulfonyl]-1H-benzimidazol-2-yl]thio]- [ACD/Index Name]
N-Butyl-2-({1-[(4-chlorophenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-Butyl-2-({1-[(4-chlorophényl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-Butyl-2-({1-[(4-chlorphenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
403732-58-1 [RN]
N-butyl-2-((1-((4-chlorophenyl)sulfonyl)-1H-benzo[d]imidazol-2-yl)thio)acetamide
N-butyl-2-[1-(4-chlorophenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide

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

ChemDiv1_015447 [DBID]
MLS000696990 [DBID]
SMR000237776 [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: 1.657
    Molar Refractivity: 115.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 481.48
    ACD/KOC (pH 5.5): 2895.95
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 481.48
    ACD/KOC (pH 7.4): 2895.96
    Polar Surface Area: 115 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 313.5±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-016  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  0.3926
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.866E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -16.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.3338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1942
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1908
 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):  8.4E-011 Pa (6.3E-013 mm Hg)
  Log Koa (Koawin est  ): 20.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+004 
       Octanol/air (Koa) model:  6.5E+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 = 218.6965 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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    :  9.202E+004
      Log Koc:  4.964 

 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 = 2.596 (BCF = 394.1)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.962E+014  hours   (2.901E+013 days)
    Half-Life from Model Lake : 7.595E+015  hours   (3.164E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       3.87e-005       1.17         1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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