ChemSpider 2D Image | 4,6-di-tert-butyl-o-cresol | C15H24O

4,6-di-tert-butyl-o-cresol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID62437

More details:






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

2,4-Di-tert-butyl-6-methylphenol
210-485-2 [EINECS]
2-Methyl-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-Methyl-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-Méthyl-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4,6-di-tert-butyl-2-methylphenol
4,6-di-tert-butyl-o-cresol
616-55-7 [RN]
MFCD00155164 [MDL number]
Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

87K7BRI932 [DBID]
AE-562/43286987 [DBID]
UNII:87K7BRI932 [DBID]
UNII-87K7BRI932 [DBID]
ZINC01845965 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1668 (estimated with error: 70) NIST Spectra mainlib_80030, replib_229531
    • Retention Index (Normal Alkane):

      1676.2 (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(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 616557; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri
      1904 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 616557; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) 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: 269.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 123.0±8.4 °C
Index of Refraction: 1.499
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3361.79
ACD/KOC (pH 5.5): 11638.96
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3361.69
ACD/KOC (pH 7.4): 11638.60
Polar Surface Area: 20 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 237.5±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00221  (Modified Grain method)
    MP  (exp database):  51 deg C
    BP  (exp database):  269 deg C
    Subcooled liquid VP: 0.00383 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):  1.242
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-006  atm-m3/mole
   Group Method:   3.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.159E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -3.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.1109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7917
 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):  0.511 Pa (0.00383 mm Hg)
  Log Koa (Koawin est  ): 9.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-006 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.0813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2887 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000341 (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 = 3.377 (BCF = 2382)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      258.7  hours   (10.78 days)
    Half-Life from Model Lake :       2946  hours   (122.8 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           14           1000       
   Water     4.66            900          1000       
   Soil      37.6            1.8e+003     1000       
   Sediment  57.5            8.1e+003     0          
     Persistence Time: 2.33e+003 hr




                    

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