ChemSpider 2D Image | 4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone | C17H30O

4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone

  • Molecular FormulaC17H30O
  • Average mass250.419 Da
  • Monoisotopic mass250.229660 Da
  • ChemSpider ID18603279

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanon [German] [ACD/IUPAC Name]
4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone [ACD/IUPAC Name]
4-[2-(trans-4-Propylcyclohexyl)éthyl]cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-[2-(trans-4-propylcyclohexyl)ethyl]- [ACD/Index Name]
[117923-32-7] [RN]
117923-32-7 [RN]
4-(2-((1s,4s)-4-propylcyclohexyl)ethyl)cyclohexan-1-one
4-(2-(trans-4-propylcyclohexyl)ethyl)cyclohexanone
4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone (en)
4-{2-[(1s,4r)-4-propylcyclohexyl]ethyl}cyclohexan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 326.3±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 143.4±11.3 °C
    Index of Refraction: 1.466
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5831.43
    ACD/KOC (pH 5.5): 17263.70
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5831.43
    ACD/KOC (pH 7.4): 17263.70
    Polar Surface Area: 17 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 30.5±3.0 dyne/cm
    Molar Volume: 277.1±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    Subcooled liquid VP: 0.000483 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):  0.1205
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-004  atm-m3/mole
   Group Method:   1.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.473E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -1.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6352
   Biowin2 (Non-Linear Model)     :   0.2689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.3477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3732
 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):  0.0644 Pa (0.000483 mm Hg)
  Log Koa (Koawin est  ): 7.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  1.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.00149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7217 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.101E+004
      Log Koc:  4.042 

 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 = 4.070 (BCF = 1.176e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.742  hours
    Half-Life from Model Lake :        239  hours   (9.957 days)

 Removal In Wastewater Treatment:
    Total removal:              92.85  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           7.85         1000       
   Water     3.26            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.6            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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