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ChemSpider 2D Image | 2-Phenylethyl decanoate | C18H28O2

2-Phenylethyl decanoate

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID101044

More details:






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

263-237-0 [EINECS]
2-Phenylethyl decanoate [ACD/IUPAC Name]
2-Phenylethyl-decanoat [German] [ACD/IUPAC Name]
61810-55-7 [RN]
9VO2R [WLN]
Décanoate de 2-phényléthyle [French] [ACD/IUPAC Name]
Decanoic acid, 2-phenylethyl ester [ACD/Index Name]
Phenethyl decanoate
Capric acid 2-phenylethyl ester
More...

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

B4IWO45796 [DBID]
UNII:B4IWO45796 [DBID]
UNII-B4IWO45796 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2012 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 61810557; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Ramesh, S.; Kumar, S., Essential oil composition of Cinnamomum zeylanicum Blume leaves from Little Andaman, India, Flavour Fragr. J., 16, 2001, 374-376.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2022 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 3 min; CAS no: 61810557; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tohar, N.; Mohd, M.A.; Jantan, I.; Awang, K., A comparative study of the essential oils of the genus Plumeria Linn. from Malaysia, Flavour Fragr. J., 21, 2006, 859-863., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 61810557; 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
      2053 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min => 160C=>10C/min => 220C (10min); CAS no: 61810557; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Tellez Valdes, M.J.; Verhe, R.; Sandra, P., Analysis of volatile esters of malt whisky using solid phase microextraction and dynamic headspace, in 25th International Symposium on Capillary Chromatography, 2002, 1-13., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min=>220C=>10C/min=>240C(5min); CAS no: 61810557; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Verhe, R.; Sandra, P.; de Kimpe, N., Analysis of volatiles of malt whisky by solid-phase microextraction and stir bar sorptive extraction, J. Chromatogr. A, 985, 2003, 221-232.) NIST Spectra nist ri
      2053.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>5C/min => 220C=>10C/min => 240C (5min); CAS no: 61810557; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demyttenaere, J.C.R.; Sanchez Martinez, J.I.; Tellez Valdes, M.J.; Verhe, R.; Sandra, P., Analysis of volatile esters of malt whisky using solid phase microextraction and dynamic headspace, in 25th International Symposium on Capillary Chromatography, 2002, 1-13.) NIST Spectra nist ri
      2540 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 61810557; 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: 1.0±0.1 g/cm3
Boiling Point: 368.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 114.4±17.6 °C
Index of Refraction: 1.489
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 138673.52
ACD/KOC (pH 5.5): 166807.89
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 138673.52
ACD/KOC (pH 7.4): 166807.89
Polar Surface Area: 26 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 290.8±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  0.04716
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   5.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0813
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8833  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6641
   Biowin6 (MITI Non-Linear Model):   0.7946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4638
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 8.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.00833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9825 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.46E+004
      Log Koc:  4.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.512E-002  L/mol-sec
  Kb Half-Life at pH 8:     228.393  days   
  Kb Half-Life at pH 7:       6.253  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.806 (BCF = 639.2)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.31  hours
    Half-Life from Model Lake :        361  hours   (15.04 days)

 Removal In Wastewater Treatment:
    Total removal:              93.44  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.64  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.521           14.3         1000       
   Water     5.1             360          1000       
   Soil      31.4            720          1000       
   Sediment  62.9            3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

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