ChemSpider 2D Image | Methyl 9-oxononanoate | C10H18O3

Methyl 9-oxononanoate

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID67304

More details:






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

1931-63-1 [RN]
9-Oxononanoate de méthyle [French] [ACD/IUPAC Name]
9-Oxononanoic acid methyl ester
9-Oxo-nonanoic acid methyl ester
Methyl 8-formyloctanoate
Methyl 9-oxononanoate [ACD/IUPAC Name]
Methyl-9-oxononanoat [German] [ACD/IUPAC Name]
Nonanoic acid, 9-oxo-, methyl ester [ACD/Index Name]
Nonanoic acid, 9-oxo-,methyl ester
8-METHOXYCARBONYL OCTANAL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25458 [DBID]
NSC53771 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1371 (estimated with error: 89) NIST Spectra mainlib_58119, replib_293160
    • Retention Index (Normal Alkane):

      1436 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 1931631; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hadaruga, N.G.; Hadaruga, D.I.; Paunescu, V.; Tatu, C.; Ordodi, V.L.; Bandur, G.; Lupea, A.X., Thermal stability of the linoleic acid/.alpha.- and .beta.-cyclodextrin complexes, Food Chem., 99, 2006, 500-508.) NIST Spectra nist ri
      1429.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 160 C; End T: 230 C; End time: 5 min; Start time: 1 min; CAS no: 1931631; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Sanches-Silva, A.; Lopez-Hernandez, J.; Paseiro-Losada, P.; Simal-Lozano, J., Study of the effect of light on fatty acids of potato crisps using a gas chromatographic method, Anal. Chim. Acta., 524, 2004, 191-200.) NIST Spectra nist ri
      1441.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1.5 min) ^ 25 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 315 0C (35 min); CAS no: 1931631; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubatova, A.; Vermeylen, R.; Claeys, M.; Cafmeyer, J.; Maenhaut, W.; Roberts, G.; Artaxo, P., Carbonaceous aerosol characterization in the Amazon basin, Brazil: novel dicarboxylic acids and related compounds, Atmos. Environ., 34, 2000, 5037-5051.) NIST Spectra nist ri
    • Retention Index (Linear):

      1439 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 1931631; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 50, 2002, 1126-1132.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 101.8±22.7 °C
Index of Refraction: 1.431
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.54
ACD/KOC (pH 5.5): 466.26
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.54
ACD/KOC (pH 7.4): 466.26
Polar Surface Area: 43 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 194.4±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0185  (Modified Grain method)
    Subcooled liquid VP: 0.0185 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):  534.3
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1321.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-007  atm-m3/mole
   Group Method:   1.86E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -4.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1177
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9501  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0046  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2595
   Biowin6 (MITI Non-Linear Model):   0.9953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2329
 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):  2.47 Pa (0.0185 mm Hg)
  Log Koa (Koawin est  ): 6.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  1.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-005 
       Mackay model           :  9.73E-005 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3279 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.42
      Log Koc:  1.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.087 (BCF = 12.23)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4297  hours   (179.1 days)
    Half-Life from Model Lake : 4.699E+004  hours   (1958 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.639           7.94         1000       
   Water     27              360          1000       
   Soil      72.2            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 475 hr




                    

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