ChemSpider 2D Image | 2,4-Heptadecanedione | C17H32O2

2,4-Heptadecanedione

  • Molecular FormulaC17H32O2
  • Average mass268.435 Da
  • Monoisotopic mass268.240234 Da
  • ChemSpider ID104040

More details:

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

2,4-Heptadecandion [German] [ACD/IUPAC Name]
2,4-Heptadecanedione [ACD/Index Name] [ACD/IUPAC Name]
2,4-Heptadécanedione [French] [ACD/IUPAC Name]
64042-18-8 [RN]
heptadecan-2,4-dione
Heptadecane-2,4-dione
2,4-Heptadecadione
6583-93-3 [RN]
Myristoylacetone
Tetradecanoylacetone

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1983 (estimated with error: 57) NIST Spectra mainlib_79430

    • Retention Index (Linear):

      1874 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 64042188; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Villa, H.S.; Combariza, M.Y., Comparative study of Colombian rue oils by high resolution gas chromatography using different detection systems, J. Microcolumn Sep., 7(2), 1995, 117-122.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 362.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 136.1±17.4 °C
Index of Refraction: 1.446
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50370.20
ACD/KOC (pH 5.5): 80793.66
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49721.22
ACD/KOC (pH 7.4): 79752.69
Polar Surface Area: 34 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 303.4±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000358 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):  0.156
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -4.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7418
   Biowin2 (Non-Linear Model)     :   0.5336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7922
   Biowin6 (MITI Non-Linear Model):   0.8875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0867
 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):  0.0477 Pa (0.000358 mm Hg)
  Log Koa (Koawin est  ): 10.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-005 
       Octanol/air (Koa) model:  0.00536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0029 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1001
      Log Koc:  3.001 

 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 = 2.878 (BCF = 755.2)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      961.9  hours   (40.08 days)
    Half-Life from Model Lake : 1.063E+004  hours   (442.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.526           12.8         1000       
   Water     7.9             360          1000       
   Soil      38              720          1000       
   Sediment  53.6            3.24e+003    0          
     Persistence Time: 945 hr

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