ChemSpider 2D Image | 3-Phenyl-2-butanone | C10H12O

3-Phenyl-2-butanone

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID88220

More details:

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

212-212-2 [EINECS]
2-Butanone, 3-phenyl- [ACD/Index Name]
3-Phenyl-2-butanon [German] [ACD/IUPAC Name]
3-Phenyl-2-butanone [ACD/IUPAC Name]
3-Phényl-2-butanone [French] [ACD/IUPAC Name]
3-Phenylbutan-2-one
769-59-5 [RN]
Methyl phenylethyl ketone
MFCD00156648 [MDL number]
P-ACETYLETHYLBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC33705 [DBID]
NSC33953 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1164 (estimated with error: 57) NIST Spectra mainlib_62598

    • Retention Index (Linear):

      1243.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 769595; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 207.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 80.8±7.3 °C
Index of Refraction: 1.501
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.87
ACD/KOC (pH 5.5): 251.77
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.87
ACD/KOC (pH 7.4): 251.77
Polar Surface Area: 17 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 33.1±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1877
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1220.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -3.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4211
   Biowin6 (MITI Non-Linear Model):   0.4956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0553
 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):  18.5 Pa (0.139 mm Hg)
  Log Koa (Koawin est  ): 5.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  8.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  7.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7133 E-12 cm3/molecule-sec
      Half-Life =     1.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 0.756 (BCF = 5.696)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.5  hours   (5.645 days)
    Half-Life from Model Lake :       1580  hours   (65.83 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.95            38.2         1000       
   Water     32.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 416 hr

Click to predict properties on the Chemicalize site


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