ChemSpider 2D Image | OB1804500 | C13H22O

OB1804500

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID8096

More details:






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

119-60-8 [RN]
204-336-0 [EINECS]
CYCLOHEXYL KETONE
Cyclohexyl ketone (8CI)
Dicyclohexyl ketone
Dicyclohexylmethanon [German] [ACD/IUPAC Name]
Dicyclohexylmethanone [ACD/IUPAC Name]
Dicyclohexylméthanone [French] [ACD/IUPAC Name]
Methanone, dicyclohexyl- [ACD/Index Name]
OB1804500
More...

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

4JW244G15F [DBID]
MFCD00040417 [DBID]
AI3-05564 [DBID]
BRN 1909406 [DBID]
D80401_ALDRICH [DBID]
NSC 49725 [DBID]
NSC49725 [DBID]
NSC60007 [DBID]
UNII:4JW244G15F [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1576 (estimated with error: 57) NIST Spectra mainlib_237425, replib_80699, replib_291717
      1535 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 119608; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1550 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 119608; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1565 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 119608; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1883 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 119608; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1920 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 119608; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1957 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 119608; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) 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: 266.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 123.4±6.1 °C
Index of Refraction: 1.490
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.89
ACD/KOC (pH 5.5): 2078.30
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 302.89
ACD/KOC (pH 7.4): 2078.30
Polar Surface Area: 17 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 200.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00996  (Modified Grain method)
    BP  (exp database):  138 @ 13 mm Hg deg C
    Subcooled liquid VP: 0.0128 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):  9.865
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-004  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -2.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6619
   Biowin2 (Non-Linear Model)     :   0.4493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4739
   Biowin6 (MITI Non-Linear Model):   0.4640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6770
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 6.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  7.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  5.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8024 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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 = 2.614 (BCF = 411.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.98  hours
    Half-Life from Model Lake :      356.7  hours   (14.86 days)

 Removal In Wastewater Treatment:
    Total removal:              46.08  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.53  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.378           8.33         1000       
   Water     14.2            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  6.73            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement