ChemSpider 2D Image | (R)-3-Phenylcyclohexanone | C12H14O

(R)-3-Phenylcyclohexanone

  • Molecular FormulaC12H14O
  • Average mass174.239 Da
  • Monoisotopic mass174.104462 Da
  • ChemSpider ID9216380

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Phenylcyclohexanon [German] [ACD/IUPAC Name]
(3R)-3-Phenylcyclohexanone [ACD/IUPAC Name]
(3R)-3-Phénylcyclohexanone [French] [ACD/IUPAC Name]
(R)-3-Phenylcyclohexanone
34993-51-6 [RN]
Cyclohexanone, 3-phenyl-, (3R)- [ACD/Index Name]
MFCD08276410 [MDL number]
(3R)-3-phenylcyclohexan-1-one
(3R)-3-PHENYLCYCLOHEXAN-1-ONE|(3R)-3-PHENYLCYCLOHEXAN-1-ONE
(R)-3-Phenyl-cyclohexanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 294.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 123.7±19.2 °C
    Index of Refraction: 1.538
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.20
    ACD/KOC (pH 5.5): 463.21
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.20
    ACD/KOC (pH 7.4): 463.21
    Polar Surface Area: 17 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 167.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00233  (Modified Grain method)
    Subcooled liquid VP: 0.00425 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):  257.9
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-006  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -3.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4217
   Biowin6 (MITI Non-Linear Model):   0.5345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3762
 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):  0.567 Pa (0.00425 mm Hg)
  Log Koa (Koawin est  ): 6.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-006 
       Octanol/air (Koa) model:  8.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000191 
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  6.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5488 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.3
      Log Koc:  2.758 

 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 = 1.425 (BCF = 26.63)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2951  hours   (123 days)
    Half-Life from Model Lake :  3.23E+004  hours   (1346 days)

 Removal In Wastewater Treatment:
    Total removal:               4.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.401           11.9         1000       
   Water     19.7            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.267           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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