ChemSpider 2D Image | 2-(2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)-1-(4-morpholinyl)ethanone | C21H22ClN3O3S

2-(2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)-1-(4-morpholinyl)ethanone

  • Molecular FormulaC21H22ClN3O3S
  • Average mass431.936 Da
  • Monoisotopic mass431.107025 Da
  • ChemSpider ID11082511

More details:

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

2-(2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-(2-{[2-(4-Chlorophénoxy)éthyl]sulfanyl}-1H-benzimidazol-1-yl)-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
2-(2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)-1-(morpholin-4-yl)ethanone
2-(2-{[2-(4-Chlorphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[2-[[2-(4-chlorophenoxy)ethyl]thio]-1H-benzimidazol-1-yl]-1-(4-morpholinyl)- [ACD/Index Name]
2-(2-((2-(4-chlorophenoxy)ethyl)thio)-1H-benzo[d]imidazol-1-yl)-1-morpholinoethanone
2-(2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazol-1-yl)-1-(morpholin-4-yl)ethan-1-one
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone
2-{2-[2-(4-Chloro-phenoxy)-ethylsulfanyl]-benzoimidazol-1-yl}-1-morpholin-4-yl-ethanone
2-{2-[2-(4-chlorophenoxy)ethylthio]benzimidazolyl}-1-morpholin-4-ylethan-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 659.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 352.7±34.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1027.45
    ACD/KOC (pH 5.5): 4964.04
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1040.54
    ACD/KOC (pH 7.4): 5027.30
    Polar Surface Area: 82 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 316.8±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-014  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  0.4849
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.025E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -15.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3542
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9170  (months      )
   Biowin4 (Primary Survey Model) :   3.3320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0495
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3788
 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):  4.45E-009 Pa (3.34E-011 mm Hg)
  Log Koa (Koawin est  ): 19.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  674 
       Octanol/air (Koa) model:  2.05E+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 = 295.3065 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.078 Min
   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    :  1.752E+004
      Log Koc:  4.244 

 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 = 2.547 (BCF = 352.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+014  hours   (1.041E+013 days)
    Half-Life from Model Lake : 2.726E+015  hours   (1.136E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       1.09e-006       0.869        1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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