ChemSpider 2D Image | MFCD00026291 | C22H30O2S

MFCD00026291

  • Molecular FormulaC22H30O2S
  • Average mass358.537 Da
  • Monoisotopic mass358.196655 Da
  • ChemSpider ID60028

More details:

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

2,2'-Sulfandiylbis[4-methyl-6-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
2,2'-Sulfanediylbis(6-tert-butyl-4-methylphenol)
2,2'-Sulfanediylbis[4-methyl-6-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
2,2'-Sulfanediylbis[4-méthyl-6-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
2,2'-thiobis(4-methyl-6-tert-butylphenol)
2,2'-THIO-BIS(4-METHYL-6-TERT-BUTYL-PHENOL)
2,2'-Thiobis(6-tert-butyl-4-methylphenol)
2,2'-Thiobis(6-tert-butyl-p-cresol)
202-009-7 [EINECS]
3-TERT-BUTYL-2-HYDROXY-5-METHYLPHENYL SULFIDE
More...

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

1C0V73I549 [DBID]
AI3-63213 [DBID]
NCIOpen2_008455 [DBID]
NSC 67488 [DBID]
NSC67488 [DBID]
UNII:1C0V73I549 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 209.3±27.4 °C
Index of Refraction: 1.595
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49790.93
ACD/KOC (pH 5.5): 80130.98
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49728.92
ACD/KOC (pH 7.4): 80031.19
Polar Surface Area: 66 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 320.4±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.001906
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5500
   Biowin2 (Non-Linear Model)     :   0.0719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9457  (months      )
   Biowin4 (Primary Survey Model) :   2.9659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2736
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 18.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  3.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1031 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.297E+006
      Log Koc:  6.633 

 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 = 2.656 (BCF = 453)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.017E+008  hours   (1.674E+007 days)
    Half-Life from Model Lake : 4.382E+009  hours   (1.826E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0012          2.54         1000       
   Water     1.17            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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