ChemSpider 2D Image | 4-tert-Butylphenol | C10H14O

4-tert-Butylphenol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID13846663

More details:



Featured data source



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

1-tert-Butyl-4-hydroxybenzene
4-(2-Methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4-tert-Butylphenol
98-54-4 [RN]
Phenol, 4-(1,1-dimethylethyl)- [ACD/Index Name]
p-tert-butylphenol
QR DX1&1&1 [WLN]
10.1021/jm050403f
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

425761_ALDRICH [DBID]
506761_SUPELCO [DBID]
AI3-00126 [DBID]
B99901_ALDRICH [DBID]
C14200 [DBID]
Caswell No. 130E [DBID]
EPA Pesticide Chemical Code 064113 [DBID]
MFCD00002367 [DBID]
NSC 3697 [DBID]
NSC3697 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White needle-like crystals, phenolic odour Food and Agriculture Organization of the United Nations p-tert-Butylphenol
      Yellow powder Novochemy [NC-30740]
    • Safety:

      24-26-37/39-61 Alfa Aesar A15871
      37/38-41-43-51/53 Alfa Aesar A15871
      9 Alfa Aesar A15871
      Danger Alfa Aesar A15871
      Danger Biosynth Q-200513
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15871
      GHS05; GHS07; GHS09 Biosynth Q-200513
      H315; H318; H335; H411 Biosynth Q-200513
      H318-H317-H335-H315-H411 Alfa Aesar A15871
      MARINE POLLUTANT, TOXIC Matrix Scientific 076128
      P261; P273; P280; P305+P351+P338 Biosynth Q-200513
      P280h-P262-P273-P305+P351+P338-P337+P313 Alfa Aesar A15871
      WARNING: Risk of serious damage to eyes. Alfa Aesar A15871
  • Gas Chromatography
    • Retention Index (Kovats):

      1228 (estimated with error: 70) NIST Spectra mainlib_228357, replib_21450, replib_249715
      1256 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 320 C; CAS no: 98544; Active phase: SE-30; Data type: Kovats RI; Authors: Medvedovskaya, I.I.; Tikhomirova, S.V.; Krasavina, T.D.; Gubkina, L.N., Comparison of results of chromatographic identification of complex mixtures of organic compounds, Proc. Omsk. Univ., 4, 1997, 34-36.) NIST Spectra nist ri
      1274 (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: 98544; 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):

      1261 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 98544; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      1265 (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: 98544; 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
      1292 (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: 50 C; End T: 220 C; End time: 10 min; CAS no: 98544; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Makarov A.A.; Schrader, S.; Moeder, M., A new version of an additive scheme for the prediction of gas chromatographic retention indices of the 211 structural isomers of 4-nonylphenol, J. Chromatogr. A, 1216, 2009, 4097-4106.) NIST Spectra nist ri
      1291 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; CAS no: 98544; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Poligne, I.; Collignan, A.; Trystram, G., Characterization of traditional processing of pork meat into boucane, Meat Sci., 59, 2001, 377-389.) NIST Spectra nist ri
      1270.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 98544; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jain, A.; Smith, R.M.; Verma, K.K., Gas chromatographic determination of nitrite in water by pre-column formation of 2-phenylphenol with flame ionization detection, J. Chromatogr. A, 760, 1997, 319-325.) NIST Spectra nist ri
    • Retention Index (Linear):

      1294.7 (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: 98544; 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
      1295.6 (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: 98544; 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
      1297.8 (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: 98544; 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
      1297 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 98544; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) 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: 233.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 110.9±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): 1593.85
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.67
ACD/KOC (pH 7.4): 1590.94
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):  0.00447  (Modified Grain method)
    MP  (exp database):  98 deg C
    BP  (exp database):  237 deg C
    VP  (exp database):  3.81E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.201 mm Hg (25 deg C, exp database VP )

 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) =  580 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1315.9 mg/L
    Wat Sol (Exper. database match) =  580.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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: 1.19E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (exp database)
  Log Kaw used:  -4.313  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.623
      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):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 7.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  0.000824 

 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): 6.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1912
      Log Koc:  3.282 

 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 = 1.849 (BCF = 70.58)
       log Kow used: 3.31 (expkow database)

 Volatilization from Water:
    Henry LC:  1.19E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      604.3  hours   (25.18 days)
    Half-Life from Model Lake :       6695  hours   (278.9 days)

 Removal In Wastewater Treatment:
    Total removal:               9.44  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           6.32         1000       
   Water     18.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.851           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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