ChemSpider 2D Image | 2,6-Di-tert-butylphenol | C14H22O

2,6-Di-tert-butylphenol

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID29135

More details:



Featured data source



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

128-39-2 [RN]
2,6-bis(1,1-Dimethylethyl)phenol
2,6-Bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2,6-Di-tert-butylphenol
Phenol, 2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
[128-39-2]
1,3-DITERT.BUTYL,2-HYDROXY-BENZENE
2, 6-Bis(tert-butyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-26293 [DBID]
AN 701 [DBID]
CCRIS 5828 [DBID]
D48400_ALDRICH [DBID]
Ethyl 701 [DBID]
Hitec 4701 [DBID]
HSDB 5616 [DBID]
NSC 49175 [DBID]
NSC49175 [DBID]
ZINC01681254 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acid chlorides, acid anhydrides, bases, brass, copper, copper alloys, oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 800 mg kg-1 , IVN-MUS LD50 120 mg kg-1 , SKN-RBT LD50 > 10000 mg kg-1 , SKN-GPG LD50 > 10000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-51/53 Alfa Aesar A17244
      36-57-60 Alfa Aesar A17244
      9 Alfa Aesar A17244
      GHS07 Biosynth W-108375
      H302; H412 Biosynth W-108375
      H302-H411 Alfa Aesar A17244
      P273 Biosynth W-108375
      P273-P264-P270-P301+P312-P330-P501a Alfa Aesar A17244
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17244
      Warning Biosynth W-108375
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A17244
  • Gas Chromatography
    • Retention Index (Kovats):

      1555 (estimated with error: 70) NIST Spectra mainlib_228978, replib_9384, replib_195341
    • Retention Index (Normal Alkane):

      1444 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 128392; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75.) NIST Spectra nist ri
      2327 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 128392; Active phase: Stabilwax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P., Processing of Industrial Mussel Cooking Juices by Reverse Osmotis: Pollution Abatement and Aromas Recovery, 2007.) NIST Spectra nist ri
    • Retention Index (Linear):

      1433.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 128392; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 128392; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1440.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 128392; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 128392; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1443.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 128392; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 128392; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 251.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 118.3±0.0 °C
Index of Refraction: 1.499
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2174.14
ACD/KOC (pH 5.5): 8519.75
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2174.10
ACD/KOC (pH 7.4): 8519.60
Polar Surface Area: 20 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 221.2±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) =  4.48
    Log Kow (Exper. database match) =  4.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00704  (Modified Grain method)
    MP  (exp database):  39 deg C
    BP  (exp database):  253 deg C
    Subcooled liquid VP: 0.00942 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):  9.701
       log Kow used: 4.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5 mg/L (25 deg C)
        Exper. Ref:  GEYER,H ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.493 mg/L
    Wat Sol (Exper. database match) =  2.50
       Exper. Ref:  GEYER,H ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-006  atm-m3/mole
   Group Method:   3.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (exp database)
  Log Kaw used:  -3.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3973
   Biowin2 (Non-Linear Model)     :   0.0788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.1588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 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):  1.26 Pa (0.00942 mm Hg)
  Log Koa (Koawin est  ): 8.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-006 
       Octanol/air (Koa) model:  0.000134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.63E-005 
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1082 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.422E+004
      Log Koc:  4.153 

 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 = 2.638 (BCF = 434.9)
       log Kow used: 4.92 (expkow database)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      268.4  hours   (11.19 days)
    Half-Life from Model Lake :       3049  hours   (127 days)

 Removal In Wastewater Treatment:
    Total removal:              75.02  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.33  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.173           5.23         1000       
   Water     12.3            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  23.6            8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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