ChemSpider 2D Image | 2,4-Dimethyl-3-hexanone | C8H16O

2,4-Dimethyl-3-hexanone

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID78269

More details:






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

18641-70-8 [RN]
2,4-Dimethyl-3-hexanon [German] [ACD/IUPAC Name]
2,4-Dimethyl-3-hexanone [ACD/IUPAC Name]
2,4-Diméthyl-3-hexanone [French] [ACD/IUPAC Name]
2,4-dimethylhexan-3-one
3-Hexanone, 2,4-dimethyl- [ACD/Index Name]
18530-29-5 [RN]
19056-06-5 [RN]
2 4-dimethyl-3-hexanone 97%
2,4-Dimethyl hexanone-3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00027050 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      824 (estimated with error: 57) NIST Spectra mainlib_35108, replib_114211
    • Retention Index (Linear):

      1178 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 18641708; Active phase: CP-Wax 52CB; Carrier gas: H2; Data type: Linear RI; Authors: Liu, T.-T.; Yang, T.-S.; Wu, C.-M., Changes of volatiles in soy sauce-stewed pork during cold storage and reheating, J. Sci. Food Agric., 81, 2001, 1547-1552.) 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: 149.6±8.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 34.2±12.1 °C
Index of Refraction: 1.408
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.36
ACD/KOC (pH 5.5): 290.21
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.36
ACD/KOC (pH 7.4): 290.21
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 158.5±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1584
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3425.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.660E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.6759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.4913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1798
 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):  1.12E+003 Pa (8.39 mm Hg)
  Log Koa (Koawin est  ): 4.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-009 
       Octanol/air (Koa) model:  3.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.69E-008 
       Mackay model           :  2.15E-007 
       Octanol/air (Koa) model:  2.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6457 E-12 cm3/molecule-sec
      Half-Life =     1.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.59
      Log Koc:  1.551 

 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 = 0.897 (BCF = 7.881)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.395  hours
    Half-Life from Model Lake :      121.1  hours   (5.045 days)

 Removal In Wastewater Treatment:
    Total removal:              20.87  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:               18.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.81            29.7         1000       
   Water     34.7            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 222 hr




                    

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