ChemSpider 2D Image | 2037 | C11H20O2

2037

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID19046

More details:






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

2037
224-184-9 [EINECS]
4230-97-1 [RN]
Allyl caprylate
Allyl n-caprylate
Allyl octanoate [ACD/IUPAC Name]
Allyl-octanoat [German] [ACD/IUPAC Name]
MFCD00038343
Octanoate d'allyle [French] [ACD/IUPAC Name]
Octanoic acid, 2-propen-1-yl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17ZH17CKME [DBID]
AI3-36007 [DBID]
AIDS005097 [DBID]
AIDS-005097 [DBID]
BRN 1768774 [DBID]
FEMA No. 2037 [DBID]
NSC 32645 [DBID]
NSC32645 [DBID]
UNII:17ZH17CKME [DBID]
UNII-17ZH17CKME [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to pale yellow oily liquid with a fruity odour and winey undertone Food and Agriculture Organization of the United Nations 2-Propenyl octanoate
  • Gas Chromatography
    • Retention Index (Kovats):

      1272 (estimated with error: 47) NIST Spectra mainlib_228601, replib_282671, replib_132187
    • Retention Index (Normal Alkane):

      1265 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4230971; 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
      1257 (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: 4230971; 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.) NIST Spectra nist ri
      1554 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4230971; 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
    • Retention Index (Linear):

      1261 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 4230971; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      1262 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 4230971; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1571 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 4230971; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri
      1559 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 4230971; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri
      1566 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 4230971; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) 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: 234.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1231.79
ACD/KOC (pH 5.5): 5672.89
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1231.79
ACD/KOC (pH 7.4): 5672.89
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 208.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0855  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.54
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-003  atm-m3/mole
   Group Method:   1.28E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -1.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8725
   Biowin6 (MITI Non-Linear Model):   0.9407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5720
 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):  10.7 Pa (0.0804 mm Hg)
  Log Koa (Koawin est  ): 5.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-007 
       Octanol/air (Koa) model:  7.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  5.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1188 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.3
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.507 (BCF = 321.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.006  hours
    Half-Life from Model Lake :      135.7  hours   (5.655 days)

 Removal In Wastewater Treatment:
    Total removal:              55.91  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    33.41  percent
    Total to Air:               22.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.861           5.54         1000       
   Water     15.9            360          1000       
   Soil      80.2            720          1000       
   Sediment  2.94            3.24e+003    0          
     Persistence Time: 415 hr




                    

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