ChemSpider 2D Image | 2-tert-Butylphenol | C10H14O

2-tert-Butylphenol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID6657

More details:



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

2-(2-Methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
248-300-2 [EINECS]
2-tert-Butylphenol
88-18-6 [RN]
Phenol, (1,1-dimethylethyl)-
Phenol, 2-(1,1-dimethylethyl)- [ACD/Index Name]
1-TERT.BUTYL,2-HYDRXY-BENZENE (1-TERT.BUTYL-PHENOL)
2-(1,1-Dimethylethyl)phenol
More...

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

AI3-26292 [DBID]
B99405_ALDRICH [DBID]
BRN 1907120 [DBID]
C14130 [DBID]
CCRIS 5825 [DBID]
HSDB 5255 [DBID]
MFCD00002223 [DBID]
NCGC00090990-01 [DBID]
ZINC02012739 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21/22-23-34-51/53 Alfa Aesar L07294
      4-9-20-23-26-36/37/39-45-57 Alfa Aesar L07294
      8 Alfa Aesar L07294
      9-20-23-26-36/37/39-45-57 Alfa Aesar L07294
      CORROSIVE / HARMFUL Alfa Aesar L07294
      Danger Alfa Aesar L07294
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L07294
      H311-H330-H314-H302-H411 Alfa Aesar L07294
      P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar L07294
  • Gas Chromatography
    • Retention Index (Kovats):

      1228 (estimated with error: 70) NIST Spectra mainlib_228360, replib_125096
      1250 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 88186; Active phase: PS-255; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Topalova, I.; Petsev, N., Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography, J. Chromatogr., 446, 1988, 71-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1247 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 88186; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1284.8 (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: 10 K/min; Start T: 60 C; End T: 260 C; End time: 8 min; Start time: 2 min; CAS no: 88186; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ai-Nong, Y.; Bao-Guo, S., Flavour substances of Chinese traditional smoke-cured bacon, Food Chem., 89, 2005, 227-233.) NIST Spectra nist ri
      1310.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 3 min; CAS no: 88186; Active phase: DB-5MS; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Boudaoud, N.; Eveleigh, L., A new approach to the characterization of volatile signatures of cork wine stoppers, J. Agric. Food Chem., 51, 2003, 1530-1533.) NIST Spectra nist ri
      2247 (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: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 88186; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
    • Retention Index (Linear):

      1249 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 88186; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1273.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>1C/min =>; CAS no: 88186; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1273.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>2C/min =>; CAS no: 88186; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1274.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>4C/min =>; CAS no: 88186; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 98.9±8.2 °C
Index of Refraction: 1.514
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.06
ACD/KOC (pH 5.5): 1593.89
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.04
ACD/KOC (pH 7.4): 1593.71
Polar Surface Area: 20 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 154.6±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) =  3.42
    Log Kow (Exper. database match) =  3.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0531  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6.8 deg C
    BP  (exp database):  223 deg C
    VP  (exp database):  9.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  428.9
       log Kow used: 3.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  700 mg/L (25 deg C)
        Exper. Ref:  HEDOC

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1315.9 mg/L
    Wat Sol (Exper. database match) =  700.00
       Exper. Ref:  HEDOC

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-006  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
   Exper Database: 2.54E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (exp database)
  Log Kaw used:  -2.984  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.5152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4312
   Biowin6 (MITI Non-Linear Model):   0.4050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0379
 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):  12 Pa (0.09 mm Hg)
  Log Koa (Koawin est  ): 6.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-007 
       Octanol/air (Koa) model:  4.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-006 
       Mackay model           :  2E-005 
       Octanol/air (Koa) model:  3.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6234 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1952
      Log Koc:  3.291 

 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 = 1.399 (BCF = 25.04)
       log Kow used: 3.31 (expkow database)

 Volatilization from Water:
    Henry LC:  2.54E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       29.5  hours   (1.229 days)
    Half-Life from Model Lake :      424.6  hours   (17.69 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.16  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.314           6.32         1000       
   Water     17              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.79            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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