ChemSpider 2D Image | 1-(4-Isobutylphenyl)ethanol | C12H18O

1-(4-Isobutylphenyl)ethanol

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID158008

More details:






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

1-(4-Isobutylphenyl)ethanol [ACD/IUPAC Name]
1-(4-Isobutylphenyl)ethanol [German] [ACD/IUPAC Name]
1-(4-Isobutylphényl)éthanol [French] [ACD/IUPAC Name]
40150-92-3 [RN]
Benzene, 1-(1-hydroxyethyl)-4-isobutyl-
Benzenemethanol, α-methyl-4-(2-methylpropyl)- [ACD/Index Name]
MFCD08275597 [MDL number]
α-(4-Isobutylphenyl)ethanol
α-Methyl-4-(2-methylpropyl)benzenemethanol
(1-hydroxyethyl)-4-(2-methylpropyl)benzene
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1403 (estimated with error: 41) NIST Spectra mainlib_162924, replib_163472
    • Retention Index (Linear):

      1379 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 0.2 min; CAS no: 40150923; Active phase: HP-1; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Caviglioli, G.; Valeria, P.; Brunella, P.; Sergio, C.; Attilia, A.; Gaetano, B., Identification of degradation products of Ibuprofen arising from oxidative and thermal treatments, J. Pharm. Biomed. Anal., 30, 2002, 499-509.) 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: 245.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 108.3±3.7 °C
Index of Refraction: 1.513
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.43
ACD/KOC (pH 5.5): 1022.44
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.43
ACD/KOC (pH 7.4): 1022.44
Polar Surface Area: 20 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 186.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000861  (Modified Grain method)
    Subcooled liquid VP: 0.001 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):  209.6
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.636E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -4.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8761
   Biowin2 (Non-Linear Model)     :   0.8977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2609
   Biowin6 (MITI Non-Linear Model):   0.2612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0939
 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):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 7.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  2.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7973 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.6
      Log Koc:  2.344 

 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 = 1.299 (BCF = 19.9)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1051  hours   (43.78 days)
    Half-Life from Model Lake : 1.157E+004  hours   (482.2 days)

 Removal In Wastewater Treatment:
    Total removal:              11.77  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            15.3         1000       
   Water     23.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.935           3.24e+003    0          
     Persistence Time: 488 hr




                    

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