ChemSpider 2D Image | Cyclohexylacetone | C9H16O

Cyclohexylacetone

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID60261

More details:






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

103-78-6 [RN]
1-Cyclohexyl-2-propanone
1-Cyclohexylaceton [German] [ACD/IUPAC Name]
1-Cyclohexylacetone [ACD/IUPAC Name]
1-Cyclohexylacétone [French] [ACD/IUPAC Name]
2-Propanone, 1-cyclohexyl- [ACD/Index Name]
Cyclohexyl-2-propanone
Cyclohexylacetone
MFCD00019396 [MDL number]
(1-phenyl-4-triazolyl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-24773 [DBID]
NSC 15332 [DBID]
NSC15332 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 188.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 65.3±12.1 °C
Index of Refraction: 1.441
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.18
ACD/KOC (pH 5.5): 565.74
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.18
ACD/KOC (pH 7.4): 565.74
Polar Surface Area: 17 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 157.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.697  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  582.1
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2580.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   4.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -2.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.6375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5736
   Biowin6 (MITI Non-Linear Model):   0.6927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1700
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  85.1 Pa (0.638 mm Hg)
  Log Koa (Koawin est  ): 4.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-008 
       Octanol/air (Koa) model:  1.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-006 
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4755 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.47
      Log Koc:  1.922 

 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 = 1.245 (BCF = 17.57)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.15  hours
    Half-Life from Model Lake :      286.4  hours   (11.93 days)

 Removal In Wastewater Treatment:
    Total removal:               5.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.03  percent
    Total to Air:                2.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            13.2         1000       
   Water     25.7            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 420 hr




                    

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