ChemSpider 2D Image | 3-(t-Butyl)phenol | C10H14O

3-(t-Butyl)phenol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID10966

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

3-(2-Methyl-2-propanyl)phenol [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
3-(2-Méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
3-(t-Butyl)phenol
3-tert-Butylphenol
585-34-2 [RN]
Phenol, 3-(1,1-dimethylethyl)- [ACD/Index Name]
Phenol, m-tert-butyl-
209-553-4 [EINECS]
28460-13-1 [RN]
More...

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

124281_ALDRICH [DBID]
C14188 [DBID]
MFCD00002300 [DBID]
ZINC02012740 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar B24315
      34 Alfa Aesar B24315
      8 Alfa Aesar B24315
      Danger Alfa Aesar B24315
      Danger Biosynth Q-200397
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B24315
      GHS05 Biosynth Q-200397
      H314 Alfa Aesar B24315
      H314 Biosynth Q-200397
      P260; P280; P281; P301+P330+P331; P305+P351+P338 Biosynth Q-200397
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24315
  • Gas Chromatography
    • Retention Index (Kovats):

      1228 (estimated with error: 70) NIST Spectra mainlib_232309, replib_4638, replib_125418, replib_152587
    • Retention Index (Normal Alkane):

      1267 (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: 585342; 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
    • 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: 585342; 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
      1294.8 (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=>2C/min =>; CAS no: 585342; 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
      1296.7 (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=>4C/min =>; CAS no: 585342; 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: 240.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 108.9±0.0 °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): 208.63
ACD/KOC (pH 7.4): 1590.60
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) =  3.30
       Exper. Ref:  Sangster (1993)

 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):  0.0135  (Modified Grain method)
    MP  (exp database):  42.3 deg C
    BP  (exp database):  240 deg C
    VP  (exp database):  2.01E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0298 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):  437.4
       log Kow used: 3.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2070 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1315.9 mg/L
    Wat Sol (Exper. database match) =  2070.00
       Exper. Ref:  SHIU,WY ET AL. (1994)

 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: 1.92E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (exp database)
  Log Kaw used:  -4.105  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.405
      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):  3.97 Pa (0.0298 mm Hg)
  Log Koa (Koawin est  ): 7.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-007 
       Octanol/air (Koa) model:  6.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-005 
       Mackay model           :  6.04E-005 
       Octanol/air (Koa) model:  0.000499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0662 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.38E-005 (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 = 1.841 (BCF = 69.34)
       log Kow used: 3.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.92E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        375  hours   (15.62 days)
    Half-Life from Model Lake :       4194  hours   (174.7 days)

 Removal In Wastewater Treatment:
    Total removal:               9.32  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.06  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           3.47         1000       
   Water     18.5            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.836           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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