ChemSpider 2D Image | [2-(Cyclohexylmethyl)cyclohexyl](4-methylcyclohexyl)methanone | C21H36O

[2-(Cyclohexylmethyl)cyclohexyl](4-methylcyclohexyl)methanone

  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID296512

More details:

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

[2-(Cyclohexylmethyl)cyclohexyl](4-methylcyclohexyl)methanon [German] [ACD/IUPAC Name]
[2-(Cyclohexylmethyl)cyclohexyl](4-methylcyclohexyl)methanone [ACD/IUPAC Name]
[2-(Cyclohexylméthyl)cyclohexyl](4-méthylcyclohexyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-(cyclohexylmethyl)cyclohexyl](4-methylcyclohexyl)- [ACD/Index Name]

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

NSC340259 [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: 388.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 211.3±6.7 °C
Index of Refraction: 1.492
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 86365.89
ACD/KOC (pH 5.5): 118853.83
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 86365.89
ACD/KOC (pH 7.4): 118853.83
Polar Surface Area: 17 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 320.3±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-006  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  0.00207
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-004  atm-m3/mole
   Group Method:   1.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -1.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6094
   Biowin2 (Non-Linear Model)     :   0.1457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2924
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9723
 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):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.000684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.0519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5462 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+005
      Log Koc:  5.085 

 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 = 3.577 (BCF = 3775)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.954  hours
    Half-Life from Model Lake :      254.9  hours   (10.62 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0722          4.98         1000       
   Water     1.93            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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