ChemSpider 2D Image | P-ETHYLACETOPHENONE | C10H12O

P-ETHYLACETOPHENONE

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID13053

More details:






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

1-(4-Ethylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)ethanone [ACD/IUPAC Name]
1-(4-Éthylphényl)éthanone [French] [ACD/IUPAC Name]
213-326-5 [EINECS]
4′-ethylacetophenone
4'-Ethylacetophenone
937-30-4 [RN]
Acetophenone, 4'-ethyl-
Ethanone, 1- (4-ethylphenyl)-
Ethanone, 1-(4-ethylphenyl)- [ACD/Index Name]
More...

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

MFCD00009262 [DBID]
226750_ALDRICH [DBID]
AI3-08507 [DBID]
NSC 6768 [DBID]
NSC6768 [DBID]
ZINC01866980 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21557
      P261; P262 Biosynth W-100228
  • Gas Chromatography
    • Retention Index (Kovats):

      1242 (estimated with error: 57) NIST Spectra mainlib_229185, replib_161065, replib_4457
    • Retention Index (Normal Alkane):

      1220 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 280 0C; CAS no: 937304; Active phase: HP Ultra 1; Carrier gas: Nitrogen; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandes, N.N.; Vargas-Arispuro, I.; Sanz, I.; Adelantado, M.; Primo-Yufera, E., Electroantennogram activity and attraction assay of Ceratitis capitata to aiborne volatiles from peach at three ripeness stages, The Southwestern entomologist, 24(2), 1999, 133-142.) NIST Spectra nist ri
      1228 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 280 0C; CAS no: 937304; Active phase: HP Ultra 1; Carrier gas: Nitrogen; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandes, N.N.; Vargas-Arispuro, I.; Sanz, I.; Adelantado, M.; Primo-Yufera, E., Electroantennogram activity and attraction assay of Ceratitis capitata to aiborne volatiles from peach at three ripeness stages, The Southwestern entomologist, 24(2), 1999, 133-142.) NIST Spectra nist ri
      1245 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 280 0C; CAS no: 937304; Active phase: HP Ultra 1; Carrier gas: Nitrogen; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandes, N.N.; Vargas-Arispuro, I.; Sanz, I.; Adelantado, M.; Primo-Yufera, E., Electroantennogram activity and attraction assay of Ceratitis capitata to aiborne volatiles from peach at three ripeness stages, The Southwestern entomologist, 24(2), 1999, 133-142.) NIST Spectra nist ri
      1267 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; Start time: 4 min; CAS no: 937304; Active phase: Ultra-2; Data type: Normal alkane RI; Authors: Quiroz, A.; Fuentes-Contreras, E.; Ramirez, C.C.; Russell, G.B.; Niemeyer, H.M., Host-plant chemicals and distribution of Neuquenaphis ON Nothofagus, J. Chem. Ecol., 25(5), 1999, 1043-1054.) NIST Spectra nist ri
    • Retention Index (Linear):

      1281 (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: 4 K/min; Start T: 50 C; End T: 310 C; CAS no: 937304; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Singer, R.B.; Flach, A.; Koehler, S.; Marsaioli, A.J.; Amaral, M.C.E., Sexual Mimicry in Mormolyca ringens (Lindl.) Schltr. (Orchidaceae: Maxillariinae), Ann. Bot. Rome, 93, 2004, 755-762.) NIST Spectra nist ri
      1273.8 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 937304; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      1867 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 937304; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 937304; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 239.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.508
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.90
ACD/KOC (pH 5.5): 682.30
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.90
ACD/KOC (pH 7.4): 682.30
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 153.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0835  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20.6 deg C
    BP  (exp database):  125 @ 20 mm Hg deg C
    VP  (exp database):  9.14E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  373.1
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  656.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-005  atm-m3/mole
   Group Method:   1.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.364E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7385
   Biowin2 (Non-Linear Model)     :   0.7366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3670
   Biowin6 (MITI Non-Linear Model):   0.3718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2185
 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):  122 Pa (0.914 mm Hg)
  Log Koa (Koawin est  ): 5.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-008 
       Octanol/air (Koa) model:  2.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.89E-007 
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6200 E-12 cm3/molecule-sec
      Half-Life =     1.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.548 (BCF = 3.534)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.62  hours   (1.693 days)
    Half-Life from Model Lake :      545.2  hours   (22.72 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.72  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.07            45.7         1000       
   Water     25.2            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.25            3.24e+003    0          
     Persistence Time: 455 hr




                    

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