ChemSpider 2D Image | 2-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-1H-benzimidazole | C19H22N2OS

2-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-1H-benzimidazole

  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID1707474

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

1H-Benzimidazole, 2-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]thio]- [ACD/Index Name]
2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1H-benzimidazole [ACD/IUPAC Name]
2-({2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}sulfanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-1H-benzimidazole
2-([2-(4-TERT-BUTYLPHENOXY)ETHYL]THIO)-1H-BENZIMIDAZOLE
2-(1H-benzimidazol-2-ylsulfanyl)ethyl 4-tert-butylphenyl ether
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-benzimidazole
2-[2-(4-tert-Butyl-phenoxy)-ethylsulfanyl]-1H-benzoimidazole
2-{[2-(4-tert-butylphenoxy)ethyl]thio}-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/12946442 [DBID]
ZINC02984920 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.1±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8564.84
    ACD/KOC (pH 5.5): 21589.42
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10237.81
    ACD/KOC (pH 7.4): 25806.48
    Polar Surface Area: 63 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 274.6±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-009 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):  0.0621
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.330E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -8.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.2494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.3004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1696
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2703
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  39.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.8055 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.756 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.505E+004
      Log Koc:  4.875 

 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 = 3.935 (BCF = 8601)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+006  hours   (2.772E+005 days)
    Half-Life from Model Lake : 7.258E+007  hours   (3.024E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.01            0.992        1000       
   Water     2.85            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

    Click to predict properties on the Chemicalize site


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