ChemSpider 2D Image | 4,6-Dimethyl-2-heptanone | C9H18O

4,6-Dimethyl-2-heptanone

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID80476

More details:






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

19549-80-5 [RN]
243-148-3 [EINECS]
2-Heptanone, 4,6-dimethyl- [ACD/Index Name]
4,6-Dimethyl-2-heptanon [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-heptanone [ACD/IUPAC Name]
4,6-Diméthyl-2-heptanone [French] [ACD/IUPAC Name]
4,6-Dimethylheptan-2-one
"4,6-DIMETHYLHEPTAN-2-ONE"
2-Heptanone,4,6-dimethyl-
2-HEPTANONE,4,6-DIMETHYL-,(4R)-
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (estimated with error: 57) NIST Spectra mainlib_113731
    • Retention Index (Normal Alkane):

      1045 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 19549805; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
    • Retention Index (Linear):

      979.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 19549805; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      1262.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 19549805; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 170.3±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 44.7±12.1 °C
Index of Refraction: 1.414
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.69
ACD/KOC (pH 5.5): 626.28
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.69
ACD/KOC (pH 7.4): 626.28
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 175.0±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  528.8
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1103.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-004  atm-m3/mole
   Group Method:   4.55E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -1.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6867
   Biowin2 (Non-Linear Model)     :   0.6308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8624  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4058
   Biowin6 (MITI Non-Linear Model):   0.4975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1538
 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):  417 Pa (3.13 mm Hg)
  Log Koa (Koawin est  ): 4.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-009 
       Octanol/air (Koa) model:  8.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-007 
       Mackay model           :  5.75E-007 
       Octanol/air (Koa) model:  6.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5709 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.12
      Log Koc:  1.779 

 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 = 1.275 (BCF = 18.83)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.752  hours
    Half-Life from Model Lake :        130  hours   (5.418 days)

 Removal In Wastewater Treatment:
    Total removal:              19.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.82  percent
    Total to Air:               16.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.7             17.6         1000       
   Water     24.9            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.191           3.24e+003    0          
     Persistence Time: 308 hr




                    

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