ChemSpider 2D Image | Sulfanediylbis-6-methyl-2-(2-methyl-2-propanyl)-3,1-phenylene diacetate | C26H34O4S

Sulfanediylbis-6-methyl-2-(2-methyl-2-propanyl)-3,1-phenylene diacetate

  • Molecular FormulaC26H34O4S
  • Average mass442.611 Da
  • Monoisotopic mass442.217773 Da
  • ChemSpider ID127439

More details:

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

Diacétate de sulfanediylbis-6-méthyl-2-(2-méthyl-2-propanyl)-3,1-phénylène [French] [ACD/IUPAC Name]
Phenol, 3,3'-thiobis[2-(1,1-dimethylethyl)-6-methyl-, diacetate [ACD/Index Name]
Sulfandiylbis-6-methyl-2-(2-methyl-2-propanyl)-3,1-phenylen-diacetat [German] [ACD/IUPAC Name]
Sulfanediylbis-6-methyl-2-(2-methyl-2-propanyl)-3,1-phenylene diacetate [ACD/IUPAC Name]
4,4'-Thiobis(o-cresol-6-tert-butyl)-, diacetate
71173-06-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.0±50.0 °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: 233.3±18.1 °C
Index of Refraction: 1.560
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165465.17
ACD/KOC (pH 5.5): 189289.61
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 165465.17
ACD/KOC (pH 7.4): 189289.61
Polar Surface Area: 78 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 396.1±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) =  8.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 9.43E-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):  0.0001117
       log Kow used: 8.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.750E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.40  (KowWin est)
  Log Kaw used:  -5.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6267
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9275  (months      )
   Biowin4 (Primary Survey Model) :   3.2231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3371
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2505
 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):  1.26E-005 Pa (9.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  40.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4920 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.277E+005
      Log Koc:  5.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.193E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.295  days   
  Kb Half-Life at pH 7:      12.952  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.895 (BCF = 785.5)
       log Kow used: 8.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.338E+004  hours   (1391 days)
    Half-Life from Model Lake : 3.644E+005  hours   (1.518E+004 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       0.0444          6.5          1000       
   Water     1.33            1.44e+003    1000       
   Soil      33.1            2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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