ChemSpider 2D Image | OB1760000 | C13H16O

OB1760000

  • Molecular FormulaC13H16O
  • Average mass188.266 Da
  • Monoisotopic mass188.120117 Da
  • ChemSpider ID12307

More details:

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

211-923-5 [EINECS]
712-50-5 [RN]
Benzoylcyclohexane
Cyclohexyl phenyl ketone
Cyclohexyl(phenyl)methanon [German] [ACD/IUPAC Name]
Cyclohexyl(phenyl)methanone [ACD/IUPAC Name]
Cyclohexyl(phényl)méthanone [French] [ACD/IUPAC Name]
Cyclohexylphenylketone
Methanone, cyclohexylphenyl- [ACD/Index Name]
OB1760000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0NU53987V8 [DBID]
MFCD00001467 [DBID]
139211_ALDRICH [DBID]
29490_FLUKA [DBID]
AI3-11009 [DBID]
BRN 2046712 [DBID]
NSC 818 [DBID]
NSC818 [DBID]
UNII:0NU53987V8 [DBID]
UNII-0NU53987V8 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24816
  • Gas Chromatography

    • Retention Index (Kovats):

      1590 (estimated with error: 57) NIST Spectra mainlib_235892, replib_70390, replib_135697, replib_161129

    • Retention Index (Normal Alkane):

      1608 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 712505; 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
      1586.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 712505; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) 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: 292.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 121.6±13.7 °C
Index of Refraction: 1.537
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.00
ACD/KOC (pH 5.5): 2314.29
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.00
ACD/KOC (pH 7.4): 2314.29
Polar Surface Area: 17 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 183.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00202  (Modified Grain method)
    MP  (exp database):  55-57 deg C
    Subcooled liquid VP: 0.00382 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):  21.51
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-005  atm-m3/mole
   Group Method:   1.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.326E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7928
   Biowin2 (Non-Linear Model)     :   0.8431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.3960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3754
 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):  0.509 Pa (0.00382 mm Hg)
  Log Koa (Koawin est  ): 7.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-006 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000471 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1787 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000342 (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 = 1.496 (BCF = 31.35)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       75.1  hours   (3.129 days)
    Half-Life from Model Lake :      934.3  hours   (38.93 days)

 Removal In Wastewater Treatment:
    Total removal:              27.77  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.04  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            14.9         1000       
   Water     23.2            360          1000       
   Soil      72.9            720          1000       
   Sediment  2.6             3.24e+003    0          
     Persistence Time: 475 hr

Click to predict properties on the Chemicalize site


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