ChemSpider 2D Image | 2-[2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1H-benzimidazol-1-yl]acetamide | C21H25N3O2S

2-[2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1H-benzimidazol-1-yl]acetamide

  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID2053108

More details:

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

1H-Benzimidazole-1-acetamide, 2-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]thio]- [ACD/Index Name]
2-[2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1H-benzimidazol-1-yl]acetamid [German] [ACD/IUPAC Name]
2-[2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1H-benzimidazol-1-yl]acetamide [ACD/IUPAC Name]
2-[2-({2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}sulfanyl)-1H-benzimidazol-1-yl]acétamide [French] [ACD/IUPAC Name]
2-(2-{[2-(4-tert-butylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazol-1-yl)acetamide
2-(2-{[2-(4-tert-butylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetamide
2-(2-{[2-(4-tert-butylphenoxy)ethyl]thio}-1H-benzimidazol-1-yl)acetamide
2-[2-[2-(4-tert-butylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
2-{2-[2-(4-tert-Butyl-phenoxy)-ethylsulfanyl]-benzoimidazol-1-yl}-acetamide
347340-98-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-023/13710017 [DBID]
BAS 01515124 [DBID]
ChemDiv1_003283 [DBID]
EU-0071326 [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: 608.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.8±34.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1160.28
    ACD/KOC (pH 5.5): 5420.18
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1171.45
    ACD/KOC (pH 7.4): 5472.40
    Polar Surface Area: 95 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 318.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  0.1426
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.060E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -13.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.6855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0272  (months      )
   Biowin4 (Primary Survey Model) :   3.4235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8122
 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):  7.37E-009 Pa (5.53E-011 mm Hg)
  Log Koa (Koawin est  ): 18.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  407 
       Octanol/air (Koa) model:  1.81E+006 
   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 = 261.5060 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.449 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    :  1.078E+005
      Log Koc:  5.033 

 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 = 3.298 (BCF = 1984)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+012  hours   (9.295E+010 days)
    Half-Life from Model Lake : 2.433E+013  hours   (1.014E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       5.36e-005       0.982        1000       
   Water     5.38            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

    Click to predict properties on the Chemicalize site


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