ChemSpider 2D Image | 2,6-Di-tert-butyl-4-mercaptophenol | C14H22OS

2,6-Di-tert-butyl-4-mercaptophenol

  • Molecular FormulaC14H22OS
  • Average mass238.389 Da
  • Monoisotopic mass238.139130 Da
  • ChemSpider ID63551

More details:

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

2,6-Bis(1,1-dimethylethyl)-4-mercaptophenol
2,6-Bis(2-methyl-2-propanyl)-4-sulfanylphenol [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-4-sulfanylphenol [German] [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-4-sulfanylphénol [French] [ACD/IUPAC Name]
2,6-Di(tert-Butyl)-4-Mercapto Phenol
2,6-Di-tert-butyl-4-mercaptophenol
2,6-di-tert-butyl-4-sulfanylphenol
213-451-5 [EINECS]
950-59-4 [RN]
MFCD00551041 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/001327 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 136.6±27.9 °C
Index of Refraction: 1.537
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2018.85
ACD/KOC (pH 5.5): 6621.75
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 52.63
ACD/KOC (pH 7.4): 172.64
Polar Surface Area: 59 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 233.8±3.0 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  3.971
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-007  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -4.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3820
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4199
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 10.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.00245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9653 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+004
      Log Koc:  4.362 

 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 = 2.834 (BCF = 682.7)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4544  hours   (189.3 days)
    Half-Life from Model Lake :  4.97E+004  hours   (2071 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.158           6.59         1000       
   Water     9.77            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  32.1            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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