ChemSpider 2D Image | 4-(1,1-Dimethylpropyl)phenol | C11H16O

4-(1,1-Dimethylpropyl)phenol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID21106091

More details:



Featured data source



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

4-(1,1-Dimethylpropyl)phenol
1-Hydroxy-4-(1,1-dimethylpropyl)benzene
201-280-9 [EINECS]
4-(1,1-Dimethylpropyl)-1-phenol
4-(2-Methyl-2-butanyl)phenol [ACD/IUPAC Name]
4-(2-Methyl-2-butanyl)phenol [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-butanyl)phénol [French] [ACD/IUPAC Name]
4-(2-Methylbutan-2-yl)benzolol [German]
4-(2-Methylbutan-2-yl)phenol
4-06-00-03383 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

153842_ALDRICH [DBID]
AI3-00460 [DBID]
BRN 1908224 [DBID]
C019566 [DBID]
C14226 [DBID]
Caswell No. 050 [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 064101 [DBID]
HSDB 5236 [DBID]
NCGC00091655-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29439]
      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acid chlorides, acid anhydrides, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1830 mg kg-1, SKN-RBT LD50 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-29439]
      20/21/36/37/39 Novochemy [NC-29439]
      20-26-36/37/39-45-60 Alfa Aesar B20939
      21/22-34 Alfa Aesar B20939
      8 Alfa Aesar B20939
      Danger Alfa Aesar B20939
      Danger Biosynth W-109280
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B20939
      GHS05; GHS07 Biosynth W-109280
      GHS07; GHS09 Novochemy [NC-29439]
      H302; H312; H314 Biosynth W-109280
      H314-H302-H312 Alfa Aesar B20939
      H332; H403 Novochemy [NC-29439]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B20939
      P280; P305+P351+P338; P310 Biosynth W-109280
      P332+P313; P305+P351+P338 Novochemy [NC-29439]
      R52/53 Novochemy [NC-29439]
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-29439]
  • Gas Chromatography
    • Retention Index (Kovats):

      1327 (estimated with error: 70) NIST Spectra mainlib_232487, replib_112119, replib_290631
    • Retention Index (Normal Alkane):

      1417 (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: 80466; 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
    • Retention Index (Linear):

      1433 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; CAS no: 80466; Active phase: SE-30; Substrate: GasChrom Q; Data type: Linear RI; Authors: Staniewski, J., Gas chromatographic analysis of some hydroxyoxime extractants of metals, Chem. Anal. (Warsaw), 36(2), 1991, 325-333.) NIST Spectra nist ri
      1397.2 (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: 80466; 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
      1400.1 (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: 80466; 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
      1404.4 (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: 80466; 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
      1393 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 80466; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) 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: 262.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 122.4±8.2 °C
Index of Refraction: 1.510
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 355.08
ACD/KOC (pH 5.5): 2328.78
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.57
ACD/KOC (pH 7.4): 2325.43
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 171.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    MP  (exp database):  95 deg C
    BP  (exp database):  262.5 deg C
    VP  (exp database):  2.00E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00985 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):  113.2
       log Kow used: 3.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  168 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.8 mg/L
    Wat Sol (Exper. database match) =  168.00
       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 :   1.92E-006  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.215E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6012
   Biowin2 (Non-Linear Model)     :   0.4655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4389
   Biowin6 (MITI Non-Linear Model):   0.4109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0119
 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):  1.31 Pa (0.00985 mm Hg)
  Log Koa (Koawin est  ): 8.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  2.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.25E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7722 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3799
      Log Koc:  3.580 

 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 = 2.313 (BCF = 205.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      370.9  hours   (15.46 days)
    Half-Life from Model Lake :       4154  hours   (173.1 days)

 Removal In Wastewater Treatment:
    Total removal:              26.20  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.83  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.249           6.15         1000       
   Water     17.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.27            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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