ChemSpider 2D Image | MFCD00001547 | C8H12O

MFCD00001547

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID13023

More details:

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

1-(1-Cyclohexen-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(1-Cyclohexen-1-yl)ethanone [ACD/IUPAC Name]
1-(1-Cyclohexén-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(cyclohex-1-en-1-yl)ethan-1-one
1-(Cyclohex-1-en-1-yl)ethanone
1-ACETYL-1-CYCLOHEXENE
1-ACETYLCYCLOHEXENE
1-cyclohex-1-en-1-ylethanone
1-Cyclohexen-1-yl methyl ketone
213-256-5 [EINECS]
More...

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

7539U6WQBL [DBID]
A14405_ALDRICH [DBID]
ghl.PDMitscherleg0.1062 [DBID]
NSC12216 [DBID]
UNII:7539U6WQBL [DBID]
UNII-7539U6WQBL [DBID]
ZINC03860149 [DBID]
  • Experimental Physico-chemical Properties
  • 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, version: 14.00

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 Agency�s 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

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