ChemSpider 2D Image | 4,4'-(methanediyldisulfanediyl)bis(2,6-di-tert-butylphenol) | C29H44O2S2

4,4'-(methanediyldisulfanediyl)bis(2,6-di-tert-butylphenol)

  • Molecular FormulaC29H44O2S2
  • Average mass488.789 Da
  • Monoisotopic mass488.278259 Da
  • ChemSpider ID115927

More details:

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

4,4'-(methanediyldisulfanediyl)bis(2,6-di-tert-butylphenol)
4,4'-(Methylendisulfandiyl)bis[2,6-bis(2-methyl-2-propanyl)phenol] [German] [ACD/IUPAC Name]
4,4'-(Methylenedisulfanediyl)bis[2,6-bis(2-methyl-2-propanyl)phenol] [ACD/IUPAC Name]
4,4'-(Méthylènedisulfanediyl)bis[2,6-bis(2-méthyl-2-propanyl)phénol] [French] [ACD/IUPAC Name]
Phenol, 4,4'-[methylenebis(thio)]bis[2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
129895-82-5 [RN]
2,6-di(tert-butyl)-4-[3,5-di(tert-butyl)-4-hydroxyphenylsulfanylmethylsulfanyl]phenol
2,6-Ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethylsulfanyl]phenol
4,4'-(Methylenebis(thio))bis(2,6-bis(1,1-dimethylethyl))phenol
4,4'-(METHYLENEBIS(THIO))BIS(2,6-BIS(TERT-BUTYL))PHENOL
More...

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

Mdl 29311 [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: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 256.7±28.8 °C
Index of Refraction: 1.581
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.57
ACD/LogD (pH 5.5): 9.35
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2917991.75
ACD/LogD (pH 7.4): 9.35
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2912476.75
Polar Surface Area: 91 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 447.9±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) =  9.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-011 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):  3.44e-005
       log Kow used: 9.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2358e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.33  (KowWin est)
  Log Kaw used:  -11.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0107
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3833  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6081  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2559
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6500
 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):  1.51E-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 20.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  7.98E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1217 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.838E+008
      Log Koc:  8.453 

 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 = 1.164 (BCF = 14.59)
       log Kow used: 9.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.04E+009  hours   (3.35E+008 days)
    Half-Life from Model Lake : 8.771E+010  hours   (3.654E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00515         1.79         1000       
   Water     0.694           4.32e+003    1000       
   Soil      43.8            8.64e+003    1000       
   Sediment  55.5            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

Click to predict properties on the Chemicalize site


Advertisement