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Search term: C21H24ClN3OS (Found by molecular formula)
ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-2-{2-[(3-methylbutyl)sulfanyl]-1H-benzimidazol-1-yl}acetamide | C21H24ClN3OS

N-(3-Chloro-4-methylphenyl)-2-{2-[(3-methylbutyl)sulfanyl]-1H-benzimidazol-1-yl}acetamide

  • Molecular FormulaC21H24ClN3OS
  • Average mass401.953 Da
  • Monoisotopic mass401.132874 Da
  • ChemSpider ID2516682

More details:

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

1H-Benzimidazole-1-acetamide, N-(3-chloro-4-methylphenyl)-2-[(3-methylbutyl)thio]- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-2-{2-[(3-methylbutyl)sulfanyl]-1H-benzimidazol-1-yl}acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-2-{2-[(3-methylbutyl)sulfanyl]-1H-benzimidazol-1-yl}acetamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-2-{2-[(3-méthylbutyl)sulfanyl]-1H-benzimidazol-1-yl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 114.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8587.49
ACD/KOC (pH 5.5): 22709.91
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8672.81
ACD/KOC (pH 7.4): 22935.56
Polar Surface Area: 72 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 323.7±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.003858
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -11.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.1906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9752  (months      )
   Biowin4 (Primary Survey Model) :   3.2394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1535
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4209
 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):  4.65E-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 18.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  9.62E+005 
   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 = 224.6384 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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    :  8.876E+004
      Log Koc:  4.948 

 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 = 4.608 (BCF = 4.059e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+010  hours   (1.008E+009 days)
    Half-Life from Model Lake :  2.64E+011  hours   (1.1E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0035          1.14         1000       
   Water     1.42            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

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