P-ETHYLACETOPHENONE C10H12O structure

Flashcard maker : Millie Miller

C10H12O structure
Molecular FormulaC10H12O
Average mass148.202 Da
Density1.0±0.1 g/cm3
Boiling Point239.6±19.0 °C at 760 mmHg
Flash Point90.6±0.0 °C
Molar Refractivity45.8±0.3 cm3
Polarizability18.2±0.5 10-24cm3
Surface Tension33.2±3.0 dyne/cm
Molar Volume153.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -20.6 °C Jean-Claude Bradley Open Melting Point Dataset 18749
      -21 °C Biosynth W-100228
      -20.6 °C LabNetwork LN00224595
      -20.6 °C FooDB FDB004558
    • Experimental Boiling Point:

      239 °C Alfa Aesar B21557
    • Experimental Flash Point:

      90 °C Alfa Aesar
      91 °C Biosynth W-100228
      90 °F (32.2222 °C)
      Alfa Aesar B21557
      90 °C LabNetwork LN00224595
    • Experimental Gravity:

      0.993 g/mL Biosynth W-100228
      0.991 g/mL Alfa Aesar B21557
      91 g/mL Biosynth W-100228
    • Experimental Refraction Index:

      1.5293 Alfa Aesar B21557
  • 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




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member