ChemSpider 2D Image | Cyclohexyl(3,4-dimethylphenyl)methanone | C15H20O

Cyclohexyl(3,4-dimethylphenyl)methanone

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID507398

More details:






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

4-Cyclohexylcarbonyl-1,2-dimethylbenzene
Cyclohexyl(3,4-dimethylphenyl)methanon [German] [ACD/IUPAC Name]
Cyclohexyl(3,4-dimethylphenyl)methanone [ACD/IUPAC Name]
Cyclohexyl(3,4-diméthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, cyclohexyl(3,4-dimethylphenyl)- [ACD/Index Name]
[133047-84-4]
133047-84-4 [RN]
Cyclohexyl 3,4-dimethylphenyl ketone
cyclohexyl-(3,4-dimethylphenyl)methanone
MFCD03841358 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 342.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 146.2±14.2 °C
Index of Refraction: 1.532
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1298.03
ACD/KOC (pH 5.5): 5889.62
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1298.03
ACD/KOC (pH 7.4): 5889.62
Polar Surface Area: 17 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 216.0±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000228  (Modified Grain method)
    Subcooled liquid VP: 0.000814 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):  1.795
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-005  atm-m3/mole
   Group Method:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.616E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -3.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.6543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4050
   Biowin6 (MITI Non-Linear Model):   0.2978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1463
 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):  0.109 Pa (0.000814 mm Hg)
  Log Koa (Koawin est  ): 8.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  3.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000997 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.00242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3615 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2885
      Log Koc:  3.460 

 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 = 2.339 (BCF = 218.3)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      70.39  hours   (2.933 days)
    Half-Life from Model Lake :      891.2  hours   (37.13 days)

 Removal In Wastewater Treatment:
    Total removal:              78.98  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    78.18  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.361           12           1000       
   Water     11              900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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