ChemSpider 2D Image | 1-[4-(4-Hexylcyclohexyl)phenyl]ethanone | C20H30O


  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID2970912

More details:

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

1-[4-(4-Hexylcyclohexyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(4-Hexylcyclohexyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(4-Hexylcyclohexyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(4-hexylcyclohexyl)phenyl]- [ACD/Index Name]
345933-88-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 406.3±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 173.1±17.8 °C
Index of Refraction: 1.500
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 121567.61
ACD/KOC (pH 5.5): 151806.59
ACD/LogD (pH 7.4): 6.99
ACD/BCF (pH 7.4): 121567.61
ACD/KOC (pH 7.4): 151806.59
Polar Surface Area: 17 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 305.8±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-006  (Modified Grain method)
    Subcooled liquid VP: 3.65E-005 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):  0.00757
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-004  atm-m3/mole
   Group Method:   7.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -2.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7811
   Biowin2 (Non-Linear Model)     :   0.7127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3400
   Biowin6 (MITI Non-Linear Model):   0.2378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8064
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.0925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4846 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.319E+004
      Log Koc:  4.801 

 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 = 3.472 (BCF = 2964)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.55  hours
    Half-Life from Model Lake :      300.6  hours   (12.53 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.367           10.9         1000       
   Water     3.93            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.23e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form