acetylcyclohexene C8H12O structure

Flashcard maker : Isabella Parker

C8H12O structure
Molecular FormulaC8H12O
Average mass124.180 Da
Density1.0┬▒0.1 g/cm3
Boiling Point201.7┬▒19.0 °C at 760 mmHg
Flash Point65.6┬▒0.0 °C
Molar Refractivity36.5┬▒0.3 cm3
Polarizability14.5┬▒0.5 10-24cm3
Surface Tension33.3┬▒3.0 dyne/cm
Molar Volume129.0┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      73 ┬░C Jean-Claude Bradley Open Melting Point Dataset 18762
  • Gas Chromatography
    • Retention Index (Kovats):

      1027 (estimated with error: 57) NIST Spectra mainlib_239223, replib_151522, replib_46406, replib_113012
    • Retention Index (Normal Alkane):

      931 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 932661; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri
    • Retention Index (Linear):

      1023 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 275 C; CAS no: 932661; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Safavi, F.; Azarpira, A.; Shafiee, A., Composition of the essential oil of Nepeta persica Boiss from Iran, Flavour Fragr. J., 17, 2002, 20-22.) 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: 201.7┬▒19.0 °C at 760 mmHg
Vapour Pressure: 0.3┬▒0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8┬▒3.0 kJ/mol
Flash Point: 65.6┬▒0.0 °C
Index of Refraction: 1.477
Molar Refractivity: 36.5┬▒0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.36
ACD/KOC (pH 5.5): 371.77
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.36
ACD/KOC (pH 7.4): 371.77
Polar Surface Area: 17 Å2
Polarizability: 14.5┬▒0.5 10-24cm3
Surface Tension: 33.3┬▒3.0 dyne/cm
Molar Volume: 129.0┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 180.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -13.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.156 (Modified Grain method)
 MP (exp database): 73 deg C
 BP (exp database): 201.5 deg C
 Subcooled liquid VP: 0.443 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): 1188
 log Kow used: 2.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1201.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.99E-005 atm-m3/mole
 Group Method: 2.81E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.146E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.24 (KowWin est)
 Log Kaw used: -2.690 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.930
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6953
 Biowin2 (Non-Linear Model) : 0.6883
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9023 (weeks )
 Biowin4 (Primary Survey Model) : 3.6463 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5459
 Biowin6 (MITI Non-Linear Model): 0.6831
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1890
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 59.1 Pa (0.443 mm Hg)
 Log Koa (Koawin est ): 4.930
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.08E-008 
 Octanol/air (Koa) model: 2.09E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.83E-006 
 Mackay model : 4.06E-006 
 Octanol/air (Koa) model: 1.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 83.4357 E-12 cm3/molecule-sec
 Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.538 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.378 Hrs
 Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 46.2
 Log Koc: 1.665 

 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 = 1.023 (BCF = 10.55)
 log Kow used: 2.24 (estimated)

 Volatilization from Water:
 Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 24.36 hours (1.015 days)
 Half-Life from Model Lake : 359.1 hours (14.96 days)

 Removal In Wastewater Treatment:
 Total removal: 4.02 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.41 percent
 Total to Air: 1.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.13 0.952 1000 
 Water 28.8 360 1000 
 Soil 70.9 720 1000 
 Sediment 0.136 3.24e+003 0 
 Persistence Time: 402 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