ChemSpider 2D Image | 6-Butyl-3-(4-cyclohexylphenyl)-2-cyclohexen-1-one | C22H30O

6-Butyl-3-(4-cyclohexylphenyl)-2-cyclohexen-1-one

  • Molecular FormulaC22H30O
  • Average mass310.473 Da
  • Monoisotopic mass310.229675 Da
  • ChemSpider ID3304138

More details:

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

2-Cyclohexen-1-one, 6-butyl-3-(4-cyclohexylphenyl)- [ACD/Index Name]
6-Butyl-3-(4-cyclohexylphenyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
6-Butyl-3-(4-cyclohexylphenyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
6-Butyl-3-(4-cyclohexylphényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
6-butyl-3-(4-cyclohexylphenyl)cyclohex-2-en-1-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 208.4±19.6 °C
Index of Refraction: 1.533
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55642.68
ACD/KOC (pH 5.5): 86765.08
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55642.68
ACD/KOC (pH 7.4): 86765.08
Polar Surface Area: 17 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 310.2±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    Subcooled liquid VP: 3.44E-006 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):  0.002995
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024764 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -3.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.6382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2347
   Biowin6 (MITI Non-Linear Model):   0.1194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2124
 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):  0.000459 Pa (3.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00654 
       Octanol/air (Koa) model:  0.042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5994 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.349E+005
      Log Koc:  5.371 

 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 = 3.890 (BCF = 7768)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        156  hours   (6.5 days)
    Half-Life from Model Lake :       1850  hours   (77.07 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0166          1.09         1000       
   Water     1.95            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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