ChemSpider 2D Image | 2369 | C13H26O2

2369

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID199702

More details:






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

226-703-4 [EINECS]
2369
5454-19-3 [RN]
decyl propanoate
Decyl propionate [ACD/IUPAC Name]
Decylpropionat [German] [ACD/IUPAC Name]
MFCD00085190
n-Decyl propanoate
Propanoic acid, decyl ester [ACD/Index Name]
Propionate de décyle [French] [ACD/IUPAC Name]
More...

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

MM6960IBE0 [DBID]
AI3-30733 [DBID]
FEMA No. 2368 [DBID]
NSC 23057 [DBID]
NSC23057 [DBID]
UNII:MM6960IBE0 [DBID]
UNII-MM6960IBE0 [DBID]
W236918_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with a slightly fatty, aldehyde odour Food and Agriculture Organization of the United Nations Decyl propanoate
  • Gas Chromatography
    • Retention Index (Kovats):

      1481 (estimated with error: 47) NIST Spectra mainlib_132253, replib_285157
      1480.05 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 5454193; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri
      1459 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 5454193; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1462 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 5454193; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1473 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 5454193; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1474 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 5454193; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1476 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 5454193; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 5454193; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
      1478 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 5454193; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 5454193; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1483 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 5454193; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101, J. Chromatogr., 262, 1983, 316-320.) NIST Spectra nist ri
      1501.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 80 C; CAS no: 5454193; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri
      1716 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 5454193; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1732 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 5454193; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1753 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 5454193; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1755 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 5454193; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1757 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 5454193; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1764 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 5454193; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1783 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 5454193; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1748 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 5454193; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1486 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 5454193; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5454193; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1729 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5454193; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 262.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7772.25
ACD/KOC (pH 5.5): 21205.29
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7772.25
ACD/KOC (pH 7.4): 21205.29
Polar Surface Area: 26 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 246.6±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.132
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-003  atm-m3/mole
   Group Method:   3.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -0.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1640  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9132
   Biowin6 (MITI Non-Linear Model):   0.9576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7910
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 6.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  3.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  3.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5024 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.856E-002  L/mol-sec
  Kb Half-Life at pH 8:     208.057  days   
  Kb Half-Life at pH 7:       5.696  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.369 (BCF = 233.8)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.736  hours
    Half-Life from Model Lake :      141.7  hours   (5.904 days)

 Removal In Wastewater Treatment:
    Total removal:              88.14  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    77.16  percent
    Total to Air:               10.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            19           1000       
   Water     11.3            360          1000       
   Soil      63.7            720          1000       
   Sediment  23.2            3.24e+003    0          
     Persistence Time: 540 hr




                    

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