ChemSpider 2D Image | 4,4'-Sulfanediylbis(2-butyl-5-methylphenol) | C22H30O2S

4,4'-Sulfanediylbis(2-butyl-5-methylphenol)

  • Molecular FormulaC22H30O2S
  • Average mass358.537 Da
  • Monoisotopic mass358.196655 Da
  • ChemSpider ID13636216

More details:

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

4,4'-Sulfandiylbis(2-butyl-5-methylphenol) [German] [ACD/IUPAC Name]
4,4'-Sulfanediylbis(2-butyl-5-methylphenol) [ACD/IUPAC Name]
4,4'-Sulfanediylbis(2-butyl-5-méthylphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-thiobis[2-butyl-5-methyl- [ACD/Index Name]
[96-69-5] [RN]
2-BUTYL-4-[(5-BUTYL-4-HYDROXY-2-METHYLPHENYL)SULFANYL]-5-METHYLPHENOL
4,4'-Thiobis-(6-butyl-3-methyl-phenol)
96-69-5 [RN]
MFCD00026287 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 246.2±28.8 °C
Index of Refraction: 1.597
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 107028.41
ACD/KOC (pH 5.5): 138576.72
ACD/LogD (pH 7.4): 6.92
ACD/BCF (pH 7.4): 106759.76
ACD/KOC (pH 7.4): 138228.88
Polar Surface Area: 66 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 319.5±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) =  8.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.001232
       log Kow used: 8.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009376 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]:  5.169E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.47  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2440
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8169  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0232
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0620
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  6.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.5076 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.562E+006
      Log Koc:  6.981 

 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 = 2.802 (BCF = 633.5)
       log Kow used: 8.47 (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:              94.03  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       0.0174          1.85         1000       
   Water     3.28            360          1000       
   Soil      37.2            720          1000       
   Sediment  59.5            3.24e+003    0          
     Persistence Time: 1.52e+003 hr

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