ChemSpider 2D Image | 1-Acetylcyclohexane | C8H14O

1-Acetylcyclohexane

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID12652

More details:






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

1-Acetylcyclohexane
1-Cyclohexylethan-1-one
1-Cyclohexylethanon [German] [ACD/IUPAC Name]
1-Cyclohexylethanone [ACD/IUPAC Name]
1-Cyclohexyléthanone [French] [ACD/IUPAC Name]
212-517-0 [EINECS]
823-76-7 [RN]
Cyclohexane methyl ketone
Ethanone, 1-cyclohexyl- [ACD/Index Name]
Ketone, cyclohexyl methyl (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U53404H6B8 [DBID]
CCRIS 4693 [DBID]
NSC 16249 [DBID]
NSC16249 [DBID]
PubChem Substance ID 24851494 [DBID]
UNII:U53404H6B8 [DBID]
UNII-U53404H6B8 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31843]
    • Safety:

      20/21/22 Novochemy [NC-31843]
      20/21/36/37/39 Novochemy [NC-31843]
      26-37 Alfa Aesar B21000
      36/37/38 Alfa Aesar B21000
      Flammable/Irritant SynQuest 2217-1-X2, 61292
      GHS07; GHS09 Novochemy [NC-31843]
      H304; H332 Novochemy [NC-31843]
      H315-H319-H335 Alfa Aesar B21000
      Irritant SynQuest 2217-1-X2
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21000
      P332+P313; P305+P351+P338 Novochemy [NC-31843]
      R22 Novochemy [NC-31843]
      R36/37/38 SynQuest 2217-1-X2, 61292
      S13,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2217-1-X2, 61292
      Warning Alfa Aesar B21000
      Warning Novochemy [NC-31843]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21000
  • Gas Chromatography
    • Retention Index (Kovats):

      1016 (estimated with error: 57) NIST Spectra mainlib_238054, replib_50043, replib_114023
    • Retention Index (Normal Alkane):

      963 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70C(3min) =>4C/min =>120C =>8C/min =>250C(5min); CAS no: 823767; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Diaz-Maroto, M.C.; Castillo, N.; Castro-Vazquez, L.; Gonzalez-Vinas, M.A.; Perez-Coello, M.S., Volatile composition and olfactory profile of pennyroyal (Mentha pulegium L.) plants, Flavour Fragr. J., 22, 2007, 114-118.) NIST Spectra nist ri
      1007 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 823767; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 181.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 61.4±6.1 °C
Index of Refraction: 1.448
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 11.00
ACD/KOC (pH 5.5): 193.65
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 11.00
ACD/KOC (pH 7.4): 193.65
Polar Surface Area: 17 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 137.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  180.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1741
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7997.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-005  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
   Exper Database: 3.38E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -2.860  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5659
   Biowin6 (MITI Non-Linear Model):   0.6875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1960
 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):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 4.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  1.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  1.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5032 E-12 cm3/molecule-sec
      Half-Life =     0.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-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 = 0.867 (BCF = 7.356)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      20.61  hours
    Half-Life from Model Lake :        319  hours   (13.29 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                1.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2               16.6         1000       
   Water     30.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 387 hr




                    

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