ChemSpider 2D Image | Cyclohexadecanone | C16H30O

Cyclohexadecanone

  • Molecular FormulaC16H30O
  • Average mass238.409 Da
  • Monoisotopic mass238.229660 Da
  • ChemSpider ID68213

More details:






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

2550-52-9 [RN]
438-930-8 [EINECS]
Cyclohexadecanon [German] [ACD/IUPAC Name]
Cyclohexadecanone [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclohexadécanone [French] [ACD/IUPAC Name]
L-16-VTJ [WLN]
3100-36-5 [RN]
8-cyclohexadecanon
8-Cyclohexadecanone
a-cyclohexadecenone
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2090 (estimated with error: 57) NIST Spectra mainlib_154940
    • Retention Index (Normal Alkane):

      1731 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2550529; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2392 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2550529; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 334.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 148.6±11.3 °C
Index of Refraction: 1.440
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11305.11
ACD/KOC (pH 5.5): 27728.29
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11305.11
ACD/KOC (pH 7.4): 27728.29
Polar Surface Area: 17 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 280.3±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000262  (Modified Grain method)
    Subcooled liquid VP: 0.000468 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):  0.1915
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.292E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -1.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.3037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4165
   Biowin6 (MITI Non-Linear Model):   0.5060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3560
 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):  0.0624 Pa (0.000468 mm Hg)
  Log Koa (Koawin est  ): 7.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-005 
       Octanol/air (Koa) model:  7.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00173 
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  0.000605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2276 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6901
      Log Koc:  3.839 

 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 = 3.948 (BCF = 8880)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.802  hours
    Half-Life from Model Lake :        171  hours   (7.123 days)

 Removal In Wastewater Treatment:
    Total removal:              92.38  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.28  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.231           9.79         1000       
   Water     3.6             900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  55.9            8.1e+003     0          
     Persistence Time: 2.15e+003 hr




                    

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