ChemSpider 2D Image | 2-Acetoxyoctane | C10H20O2

2-Acetoxyoctane

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID88460

More details:

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

1-METHYLHEPTYL ACETATE
218-123-5 [EINECS]
259-195-8 [EINECS]
2-Acetoxyoctane
2-Octanol, 2-acetate
2-Octanol, acetate [ACD/Index Name]
2-Octanyl acetate [ACD/IUPAC Name]
2-Octanyl-acetat [German] [ACD/IUPAC Name]
2-Octyl acetate
54515-77-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01981 [DBID]
NSC 65620 [DBID]
NSC65620 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1118 (estimated with error: 47) NIST Spectra mainlib_6788, replib_6787, replib_368946
      1127 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 2051505; 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
      1082 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.55 m; Column type: Packed; Start T: 100 C; CAS no: 2051505; Active phase: Apiezon L; Data type: Kovats RI; Authors: Singliar, M., Chromatographic Behaviour and the Structure of Secondary Aliphatic Alcohols, J. Chromatogr., 65, 1972, 311-321.) NIST Spectra nist ri
      1398 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 2051505; 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):

      1121 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 2051505; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 2051505; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      1132 (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: 80 C; End T: 210 C; CAS no: 2051505; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nishimura, O., Identification of the characteristic odorants in fresh rhizomes of ginger (Zingiber officinale Roscoe) using aroma extract dilution analysis and modified multidimensional gas chromatography-mass spectroscopy, J. Agric. Food Chem., 43, 1995, 2941-2945.) NIST Spectra nist ri
      1117 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; CAS no: 2051505; Active phase: SE-30; Data type: Normal alkane RI; Authors: Yaacob, K.B.; Abdullah, C.M.; Joulain, D., Essential Oil of Ruta graveolens L., J. Essent. Oil Res., 1, 1989, 203-207.) NIST Spectra nist ri
      1497 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; CAS no: 2051505; Active phase: HP-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fredj, M.B.H.; Marzouk, B.; Chraief, I.; Boukef, K.; Marzouk, Z., Analysis of Tunisian Ruta graveolens L. oils from Jemmel, Journal of Food, Agriculture & Environment, 5(1), 2007, 52-55.) NIST Spectra nist ri

    • Retention Index (Linear):

      1147 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 2051505; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 195.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 71.4±8.3 °C
Index of Refraction: 1.421
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.60
ACD/KOC (pH 5.5): 1830.19
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.60
ACD/KOC (pH 7.4): 1830.19
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 197.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.382  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.59
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-003  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9481
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2570  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7410
   Biowin6 (MITI Non-Linear Model):   0.8913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4156
 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):  46.7 Pa (0.35 mm Hg)
  Log Koa (Koawin est  ): 5.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-008 
       Octanol/air (Koa) model:  2.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.14E-006 
       Octanol/air (Koa) model:  2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9957 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.9
      Log Koc:  2.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.178 (BCF = 150.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.709  hours
    Half-Life from Model Lake :      128.7  hours   (5.362 days)

 Removal In Wastewater Treatment:
    Total removal:              53.82  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    15.79  percent
    Total to Air:               37.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.82            23.3         1000       
   Water     20.5            208          1000       
   Soil      73.7            416          1000       
   Sediment  0.984           1.87e+003    0          
     Persistence Time: 248 hr

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