ChemSpider 2D Image | 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone | C25H32N2O2S

1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC25H32N2O2S
  • Average mass424.599 Da
  • Monoisotopic mass424.218445 Da
  • ChemSpider ID1460857

More details:

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

1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
2-[(5,6-Dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethanon [German] [ACD/IUPAC Name]
2-[(5,6-Dimethyl-1H-benzimidazol-2-yl)sulfanyl]-1-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]ethanone [ACD/IUPAC Name]
2-[(5,6-Diméthyl-1H-benzimidazol-2-yl)sulfanyl]-1-[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
371952-74-8 [RN]

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

ZINC02270685 [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: 567.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 296.9±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 126.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.01
    ACD/LogD (pH 5.5): 6.93
    ACD/BCF (pH 5.5): 101512.90
    ACD/KOC (pH 5.5): 123829.19
    ACD/LogD (pH 7.4): 6.95
    ACD/BCF (pH 7.4): 106305.92
    ACD/KOC (pH 7.4): 129675.89
    Polar Surface Area: 91 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 358.3±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  0.01272
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4095
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7208  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0662
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7203
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 20.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  3.16E+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 = 209.6258 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.393E+005
      Log Koc:  5.732 

 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 = 3.247 (BCF = 1766)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+012  hours   (4.189E+010 days)
    Half-Life from Model Lake : 1.097E+013  hours   (4.57E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00125         1.22         1000       
   Water     0.746           4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  48.1            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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