ChemSpider 2D Image | Ethyl 5-acetoxyoctanoate | C12H22O4

Ethyl 5-acetoxyoctanoate

  • Molecular FormulaC12H22O4
  • Average mass230.301 Da
  • Monoisotopic mass230.151810 Da
  • ChemSpider ID105656

More details:






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

35234-25-4 [RN]
5-Acétoxyoctanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetoxyoctanoate [ACD/IUPAC Name]
Ethyl-5-acetoxyoctanoat [German] [ACD/IUPAC Name]
Octanoic acid, 5-(acetyloxy)-, ethyl ester [ACD/Index Name]
362-76-5 [RN]
Ethyl 5-(acetyloxy)octanoate
ethyl 5-acetyloxyoctanoate
δ-Acetoxyoctanoic acid, ethyl ester
δ-Acetoxyoctanoic acid, methyl ester

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

GDC3XJ7Z3X [DBID]
UNII:GDC3XJ7Z3X [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1485 (estimated with error: 47) NIST Spectra mainlib_32183
    • Retention Index (Normal Alkane):

      1457 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 35234254; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1458 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 35234254; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
    • Retention Index (Linear):

      1950 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 35234254; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 40(4), 1992, 599-603.) 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: 283.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 128.9±21.0 °C
Index of Refraction: 1.436
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.51
ACD/KOC (pH 5.5): 1193.20
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.51
ACD/KOC (pH 7.4): 1193.20
Polar Surface Area: 53 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 234.0±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0253  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  48.12
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   7.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9863
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9615
   Biowin6 (MITI Non-Linear Model):   0.9646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9312
 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):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 7.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  3.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.000302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3113 E-12 cm3/molecule-sec
      Half-Life =     0.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.8
      Log Koc:  2.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.270E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.536  days   
  Kb Half-Life at pH 7:       2.369  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.824 (BCF = 66.68)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1151  hours   (47.96 days)
    Half-Life from Model Lake : 1.268E+004  hours   (528.5 days)

 Removal In Wastewater Treatment:
    Total removal:               8.95  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            20.9         1000       
   Water     23.8            360          1000       
   Soil      74              720          1000       
   Sediment  0.681           3.24e+003    0          
     Persistence Time: 491 hr




                    

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