ChemSpider 2D Image | 1-Cyclohexyl-2-phenylethanone | C14H18O

1-Cyclohexyl-2-phenylethanone

  • Molecular FormulaC14H18O
  • Average mass202.292 Da
  • Monoisotopic mass202.135757 Da
  • ChemSpider ID2073504

More details:

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

1-CYCLOHEXYL-2-PHENYL-1-ETHANONE
1-cyclohexyl-2-phenylethan-1-one
1-Cyclohexyl-2-phenylethanon [German] [ACD/IUPAC Name]
1-Cyclohexyl-2-phenylethanone [ACD/IUPAC Name]
1-Cyclohexyl-2-phényléthanone [French] [ACD/IUPAC Name]
61259-29-8 [RN]
Ethanone, 1-cyclohexyl-2-phenyl- [ACD/Index Name]
[61259-29-8] [RN]
benzyl cyclohexyl ketone

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

MFCD03783545 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 309.1±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 129.4±14.2 °C
    Index of Refraction: 1.531
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.33
    ACD/KOC (pH 5.5): 1617.10
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.33
    ACD/KOC (pH 7.4): 1617.10
    Polar Surface Area: 17 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 198.4±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000807  (Modified Grain method)
    Subcooled liquid VP: 0.00173 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):  27.12
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.921E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -3.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.8869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3245
   Biowin6 (MITI Non-Linear Model):   0.2785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4972
 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):  0.231 Pa (0.00173 mm Hg)
  Log Koa (Koawin est  ): 7.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  4.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00047 
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.000363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9468 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 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 = 2.182 (BCF = 151.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        116  hours   (4.833 days)
    Half-Life from Model Lake :       1385  hours   (57.7 days)

 Removal In Wastewater Treatment:
    Total removal:              20.03  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.47  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.482           12.3         1000       
   Water     17.1            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.19            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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