ChemSpider 2D Image | 3,5-ditert-butylphenol | C14H22O

3,5-ditert-butylphenol

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID63989

More details:






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

1138-52-9 [RN]
214-513-4 [EINECS]
3,5-Bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
3,5-ditert-butylphenol
3,5-Di-tert-butylphenol
MFCD00008829 [MDL number]
Phenol, 3,5-bis(1,1-dimethylethyl)- [ACD/Index Name]
"3,5-DI-T-BUTYLPHENOL"
More...

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

F4SMH8G9W7 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_014149 [DBID]
NSC 174502 [DBID]
NSC 68209 [DBID]
NSC68209 [DBID]
UNII:F4SMH8G9W7 [DBID]
UNII-F4SMH8G9W7 [DBID]
ZINC01081265 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-28867]
      off-white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/22 Novochemy [NC-28867]
      20/21/36/37/39 Novochemy [NC-28867]
      GHS07; GHS09 Novochemy [NC-28867]
      H332; H403 Novochemy [NC-28867]
      IRRITANT Matrix Scientific 057618
      P301+P310; P337+P313 Novochemy [NC-28867]
      R52/53 Novochemy [NC-28867]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-28867]
  • Gas Chromatography
    • Retention Index (Kovats):

      1555 (estimated with error: 70) NIST Spectra mainlib_234838, replib_70364, replib_70667, replib_118940
    • Retention Index (Normal Alkane):

      2328 (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: 60 C; End T: 220 C; End time: 30 min; CAS no: 1138529; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Kurose, K.; Yatagai, M., Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison, J. Wood Sci., 51, 2005, 185-188.) NIST Spectra nist ri
    • Retention Index (Linear):

      2310 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 1138529; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 276.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 127.2±7.2 °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): 4.72
ACD/BCF (pH 5.5): 2279.79
ACD/KOC (pH 5.5): 8814.03
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2276.31
ACD/KOC (pH 7.4): 8800.57
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) =  5.33

 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):  0.000618  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  4.316
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.493 mg/L

 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]:  3.887E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -3.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.146
      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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 9.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  0.000344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.0267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.9070 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 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 = 3.405 (BCF = 2544)
       log Kow used: 5.33 (estimated)

 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:              85.73  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0444          1.58         1000       
   Water     8.69            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  39.8            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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