ChemSpider 2D Image | 2-Methyl-4-octanone | C9H18O

2-Methyl-4-octanone

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID455836

More details:

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

2-Methyl-4-octanon [German] [ACD/IUPAC Name]
2-Methyl-4-octanone [ACD/IUPAC Name]
2-Méthyl-4-octanone [French] [ACD/IUPAC Name]
4-Octanone, 2-methyl- [ACD/Index Name]
7492-38-8 [RN]
MFCD00048808 [MDL number]
[7492-38-8] [RN]
2-Methyloctan-4-one
n-Butyl isobutyl ketone

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

ZINC02564083 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19952
  • Gas Chromatography

    • Retention Index (Kovats):

      988 (estimated with error: 57) NIST Spectra mainlib_3849, replib_114245

    • Retention Index (Normal Alkane):

      1326.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 7492388; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) 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: 180.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 57.6±7.5 °C
Index of Refraction: 1.415
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.83
ACD/KOC (pH 5.5): 562.82
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.83
ACD/KOC (pH 7.4): 562.82
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  457.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  658.42 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:   3.79E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.769E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -1.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.9153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5549
   Biowin6 (MITI Non-Linear Model):   0.7169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1741
 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):  232 Pa (1.74 mm Hg)
  Log Koa (Koawin est  ): 4.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  9.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  7.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4203 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.73
      Log Koc:  1.856 

 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 = 1.331 (BCF = 21.45)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.059  hours
    Half-Life from Model Lake :      133.4  hours   (5.557 days)

 Removal In Wastewater Treatment:
    Total removal:              17.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.13  percent
    Total to Air:               14.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.1             16.6         1000       
   Water     23.5            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.206           3.24e+003    0          
     Persistence Time: 334 hr

Click to predict properties on the Chemicalize site


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