ChemSpider 2D Image | 4-Phenyl-2-butanol | C10H14O

4-Phenyl-2-butanol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID55241

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

219-055-9 [EINECS]
2-Butanol, 4-phenyl-
2-Hydroxy-4-phenylbutane
4-Phenyl-2-butanol [ACD/IUPAC Name]
4-Phenyl-2-butanol [German] [ACD/IUPAC Name]
4-Phényl-2-butanol [French] [ACD/IUPAC Name]
4-phenylbutan-2-ol
Benzenepropanol, α-methyl
Benzenepropanol, α-methyl-
Benzenepropanol, α-methyl- [ACD/Index Name]
More...

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

189685_ALDRICH [DBID]
AI3-05781 [DBID]
FEMA No. 2879 [DBID]
MFCD00044349 [DBID]
NCIOpen2_000529 [DBID]
NSC69076 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless oily liquid with a floral-fruity, herbaceous odour Food and Agriculture Organization of the United Nations 4-Phenyl-2-butanol
  • Gas Chromatography
    • Retention Index (Kovats):

      1254 (estimated with error: 41) NIST Spectra mainlib_343603, replib_235518
    • Retention Index (Normal Alkane):

      1241 (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: 220 C; Start time: 3 min; CAS no: 2344709; Active phase: DB-5; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Mevy, J.P.; Bessiere, J.M.; Pelissier, Y.; Masotti, V.; Ruzzier, M.; Rabier, J.; Viano, J., Composition of the volatile constituents of the aerial parts of an endemic plant of Ivory Coast, Monanthotaxis capea (E.G. & A. Camus) Verdc, Flavour Fragr. J., 19, 2004, 526-528.) NIST Spectra nist ri
      2029 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 235 C; End time: 30 min; Start time: 4 min; CAS no: 2344709; Active phase: DB-Wax; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Qian, M.C.; Wang, Y., Seasonal Variations of Volatile Composition and Odor Activity Value of "Marion" (Rubus spp. hyb) and "Thornless Evergreen" (R.laciniatus L.) Blackberries, J. Food. Sci., 70(1), 2005, c13-c20.) 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: 246.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 106.2±14.5 °C
Index of Refraction: 1.520
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.93
ACD/KOC (pH 5.5): 367.59
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.93
ACD/KOC (pH 7.4): 367.59
Polar Surface Area: 20 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 153.1±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00658  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  239 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1885
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1842.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-007  atm-m3/mole
   Group Method:   3.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.900E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -4.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.5046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3687
 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):  0.832 Pa (0.00624 mm Hg)
  Log Koa (Koawin est  ): 7.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-006 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.000285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0659 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.37
      Log Koc:  1.916 

 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 = 0.556 (BCF = 3.597)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2124  hours   (88.51 days)
    Half-Life from Model Lake : 2.328E+004  hours   (969.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            16           1000       
   Water     25.8            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 485 hr




                    

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