ChemSpider 2D Image | 4,4'-Thiobis(2-t-butylphenol) | C20H26O2S

4,4'-Thiobis(2-t-butylphenol)

  • Molecular FormulaC20H26O2S
  • Average mass330.484 Da
  • Monoisotopic mass330.165344 Da
  • ChemSpider ID547316

More details:

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

4,4'-Sulfandiylbis[2-(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
4,4'-Sulfanediylbis[2-(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
4,4'-Sulfanediylbis[2-(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
4,4'-Thiobis(2-t-butylphenol)
Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)- [ACD/Index Name]
2,2'-t-Butyl-4,4'-thiobisphenol
2-TERT-BUTYL-4-[(3-TERT-BUTYL-4-HYDROXYPHENYL)SULFANYL]PHENOL
4,4'-thiobis(2-tert-butylphenol)
7566-50-9 [RN]
di-(3-t-butyl-4-hydroxy-phenyl)sulphide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02963059 [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: 484.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 234.9±27.4 °C
Index of Refraction: 1.606
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18895.92
ACD/KOC (pH 5.5): 40050.70
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18885.04
ACD/KOC (pH 7.4): 40027.62
Polar Surface Area: 66 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 288.9±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-008 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):  0.0242
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.649E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -10.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.0351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1574  (months      )
   Biowin4 (Primary Survey Model) :   3.1434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0444
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7209
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 17.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  3.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3937 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.572E+006
      Log Koc:  6.196 

 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 = 4.156 (BCF = 1.431e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.689E+008  hours   (1.954E+007 days)
    Half-Life from Model Lake : 5.115E+009  hours   (2.131E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.000219        5.09         1000       
   Water     1.25            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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