ChemSpider 2D Image | 2,3-Dibenzylthio-6-tert-butyl-4-benzoquinone | C24H24O2S2

2,3-Dibenzylthio-6-tert-butyl-4-benzoquinone

  • Molecular FormulaC24H24O2S2
  • Average mass408.576 Da
  • Monoisotopic mass408.121765 Da
  • ChemSpider ID116508

More details:

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

2,3-Bis(benzylsulfanyl)-5-(2-methyl-2-propanyl)-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3-Bis(benzylsulfanyl)-5-(2-methyl-2-propanyl)-1,4-benzoquinone [ACD/IUPAC Name]
2,3-Bis(benzylsulfanyl)-5-(2-méthyl-2-propanyl)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,3-Dibenzylthio-6-tert-butyl-4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 5-(1,1-dimethylethyl)-2,3-bis((phenylmethyl)thio)-
2,5-Cyclohexadiene-1,4-dione, 5-(1,1-dimethylethyl)-2,3-bis[(phenylmethyl)thio]- [ACD/Index Name]
135432-47-2 [RN]
Bqsbn-2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 529.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 214.7±20.2 °C
Index of Refraction: 1.637
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42952.83
ACD/KOC (pH 5.5): 72090.53
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42952.83
ACD/KOC (pH 7.4): 72090.53
Polar Surface Area: 85 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 335.3±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.008135
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004074 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.1389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0832  (months      )
   Biowin4 (Primary Survey Model) :   3.0702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2221
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1268
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 18.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  4.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2826 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.455 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+005
      Log Koc:  5.014 

 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 = 4.279 (BCF = 1.902e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.181E+010  hours   (1.326E+009 days)
    Half-Life from Model Lake : 3.471E+011  hours   (1.446E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       4.22e-005       4.62         1000       
   Water     1.62            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 5.82e+003 hr

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