ChemSpider 2D Image | 2-({[2-(4-Chlorophenoxy)ethyl]sulfanyl}methyl)-1H-benzimidazole | C16H15ClN2OS

2-({[2-(4-Chlorophenoxy)ethyl]sulfanyl}methyl)-1H-benzimidazole

  • Molecular FormulaC16H15ClN2OS
  • Average mass318.821 Da
  • Monoisotopic mass318.059357 Da
  • ChemSpider ID1288431

More details:

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

1H-Benzimidazole, 2-[[[2-(4-chlorophenoxy)ethyl]thio]methyl]- [ACD/Index Name]
2-({[2-(4-Chlorophenoxy)ethyl]sulfanyl}methyl)-1H-benzimidazole [ACD/IUPAC Name]
2-({[2-(4-Chlorophénoxy)éthyl]sulfanyl}méthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-({[2-(4-Chlorphenoxy)ethyl]sulfanyl}methyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(((2-(4-chlorophenoxy)ethyl)thio)methyl)-1H-benzo[d]imidazole
2-({[2-(4-chlorophenoxy)ethyl]thio}methyl)-1H-benzimidazole
2-[(1H-benzimidazol-2-ylmethyl)sulfanyl]ethyl 4-chlorophenyl ether
2-[[2-(4-chlorophenoxy)ethylthio]methyl]-1H-benzimidazole
2-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1H-benzimidazole
2-[2-(4-Chloro-phenoxy)-ethylsulfanylmethyl]-1H-benzoimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42697781 [DBID]
MLS000580503 [DBID]
SMR000199390 [DBID]
ZINC01805680 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 284.2±27.3 °C
    Index of Refraction: 1.677
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 906.43
    ACD/KOC (pH 5.5): 3888.33
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1566.60
    ACD/KOC (pH 7.4): 6720.23
    Polar Surface Area: 63 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 238.7±3.0 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-008 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):  2.254
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5453
   Biowin2 (Non-Linear Model)     :   0.2166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2299  (months      )
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0739
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1070
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  5.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2243 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.142E+004
      Log Koc:  4.497 

 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 = 2.569 (BCF = 370.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.682E+007  hours   (2.367E+006 days)
    Half-Life from Model Lake : 6.198E+008  hours   (2.583E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00843         1.87         1000       
   Water     8.91            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  4.89            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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