ChemSpider 2D Image | 2,5-Dimethyl-3-hexanone | C8H16O

2,5-Dimethyl-3-hexanone

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID15112

More details:

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

1888-57-9 [RN]
2,5-Dimethyl-3-hexanon [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-hexanone [ACD/IUPAC Name]
2,5-Diméthyl-3-hexanone [French] [ACD/IUPAC Name]
2,5-Dimethylhexan-3-one
3-Hexanone, 2,5-dimethyl- [ACD/Index Name]
Isobutyl isopropyl ketone
"2,5-DIMETHYLHEXAN-3-ONE"
"3-HEXANONE, 2,5-DIMETHYL-"
[1888-57-9] [RN]
More...

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

NSC 940 [DBID]
NSC940 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      824 (estimated with error: 57) NIST Spectra mainlib_35109, replib_114213, replib_231894

    • Retention Index (Normal Alkane):

      1145 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1888579; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri

    • Retention Index (Linear):

      1145 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 250 C; Start time: 10 s; CAS no: 1888579; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 250 C; Start time: 10 s; CAS no: 1888579; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 33(15), 2001, 18-21.) NIST Spectra nist ri

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

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):  5.73  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  147.5 deg C

 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:   4.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-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):  703 Pa (5.27 mm Hg)
  Log Koa (Koawin est  ): 4.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-009 
       Octanol/air (Koa) model:  3.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-007 
       Mackay model           :  3.42E-007 
       Octanol/air (Koa) model:  2.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2780 E-12 cm3/molecule-sec
      Half-Life =     0.948 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.28
      Log Koc:  1.522 

 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:  0.000415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.753  hours
    Half-Life from Model Lake :        125  hours   (5.207 days)

 Removal In Wastewater Treatment:
    Total removal:              17.67  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:               15.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.48            22.8         1000       
   Water     33.5            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 239 hr

Click to predict properties on the Chemicalize site


Advertisement