ChemSpider 2D Image | 2,4-Diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexanone | C17H28O4

2,4-Diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexanone

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID3821345

More details:






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

2,4-Diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexanon [German] [ACD/IUPAC Name]
2,4-Diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexanone [ACD/IUPAC Name]
2,4-Diacétyl-3-hexyl-5-hydroxy-5-méthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2,4-diacetyl-3-hexyl-5-hydroxy-5-methyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 435.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 231.4±25.2 °C
Index of Refraction: 1.476
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.05
ACD/KOC (pH 5.5): 947.18
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.82
ACD/KOC (pH 7.4): 935.70
Polar Surface Area: 71 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 284.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-007 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):  837.8
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.627E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -12.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5514
   Biowin2 (Non-Linear Model)     :   0.0803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5569
   Biowin6 (MITI Non-Linear Model):   0.2576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1815
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  95.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9280 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.79
      Log Koc:  1.777 

 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 = 0.830 (BCF = 6.761)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+011  hours   (6.829E+009 days)
    Half-Life from Model Lake : 1.788E+012  hours   (7.45E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       3.89e-007       4.67         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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