ChemSpider 2D Image | 1H-benzimidazole, 2-[[2-(4-chlorophenoxy)ethyl]thio]-5-methyl- | C16H15ClN2OS

1H-benzimidazole, 2-[[2-(4-chlorophenoxy)ethyl]thio]-5-methyl-

  • Molecular FormulaC16H15ClN2OS
  • Average mass318.821 Da
  • Monoisotopic mass318.059357 Da
  • ChemSpider ID1595951

More details:

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

1H-benzimidazole, 2-[[2-(4-chlorophenoxy)ethyl]thio]-5-methyl-
1H-Benzimidazole, 2-[[2-(4-chlorophenoxy)ethyl]thio]-6-methyl- [ACD/Index Name]
2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-5-methyl-1H-benzimidazole
2-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-6-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-{[2-(4-Chlorophénoxy)éthyl]sulfanyl}-6-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-{[2-(4-Chlorphenoxy)ethyl]sulfanyl}-6-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-chloro-4-[2-(5-methylbenzimidazol-2-ylthio)ethoxy]benzene
2-((2-(4-chlorophenoxy)ethyl)thio)-5-methyl-1H-benzo[d]imidazole
2-[2-(4-Chloro-phenoxy)-ethylsulfanyl]-5-methyl-1H-benzoimidazole
2-[2-(4-CHLOROPHENOXY)ETHYLSULFANYL]-6-METHYL-1H-BENZIMIDAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02666043 [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: 520.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.5±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4201.02
ACD/KOC (pH 5.5): 12547.96
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5624.87
ACD/KOC (pH 7.4): 16800.87
Polar Surface Area: 63 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 236.4±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-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):  0.2827
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5999
   Biowin2 (Non-Linear Model)     :   0.3299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1550  (months      )
   Biowin4 (Primary Survey Model) :   3.2310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1629
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3760
 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  ): 13.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  23.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0688 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.759E+004
      Log Koc:  4.441 

 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 = 3.382 (BCF = 2409)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+007  hours   (8.677E+005 days)
    Half-Life from Model Lake : 2.272E+008  hours   (9.466E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0118          1.54         1000       
   Water     5.7             1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  32.9            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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