Stearyl Acetate C20H40O2 structure – Flashcards

Flashcard maker : Chad Lipe

Molecular Formula C20H40O2
Average mass 312.530 Da
Density 0.9±0.1 g/cm3
Boiling Point 344.6±5.0 °C at 760 mmHg
Flash Point 156.5±7.5 °C
Molar Refractivity 96.5±0.3 cm3
Polarizability 38.2±0.5 10-24cm3
Surface Tension 30.7±3.0 dyne/cm
Molar Volume 362.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      34.5 °C Jean-Claude Bradley Open Melting Point Dataset 23544
      32 °C LabNetwork LN00193656
    • Experimental Boiling Point:

      179-180 °C / 2 mm (424.3252-425.8197 °C / 760 mmHg)
      LabNetwork LN00193656
    • Experimental Flash Point:

      30 °C TCI A0675
  • Gas Chromatography
    • Retention Index (Kovats):

      2177 (estimated with error: 47) NIST Spectra mainlib_118347, replib_132771, replib_107037, replib_141089
      2161 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 180 C; CAS no: 822231; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Furr, H.C.; Zeng, S.; Clifford, A.J.; Olson, J.A., Capillary gas chromatography of retinoids (vitamin A compounds) and apo-retinoids: determination of Kovats retention indices, J. Chromatogr., 527, 1990, 406-413.) NIST Spectra nist ri
      2193 (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: 822231; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      2208 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 822231; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Yamaoka, R.; Shiraishi, Y.; Ueno, T.; Kuwahara Y.; Fukami, H., Structure elucidation of koiganal I and II, the sex pheromones of the webbing clothes moth, using capillary GC/MS, Mass Spectroscopy, 33(3), 1985, 189-195.) NIST Spectra nist ri
      2178 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 822231; 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
      2516 (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: 822231; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94., 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: 822231; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2192 (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: 822231; 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
      2208 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>3C/min =>200C =>2C/min =>220C; CAS no: 822231; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moronkola, D.O.; Ogunwande, I.A.; Walker, T.M.; Setzer, W.N.; Oyewole, I.O., Identification of the main volatile compounds in the leaf and flower of Tithonia diversifolia (Hemsl) Gray, J. Nat. Med., 61, 2007, 63-66.) NIST Spectra nist ri
      2206.4 (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: 10 K/min; Start T: 60 C; End T: 260 C; End time: 8 min; Start time: 2 min; CAS no: 822231; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ai-Nong, Y.; Bao-Guo, S., Flavour substances of Chinese traditional smoke-cured bacon, Food Chem., 89, 2005, 227-233.) NIST Spectra nist ri
      2204.7 (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: 5 K/min; Start T: 50 C; End T: 325 C; End time: 15 min; Start time: 1 min; CAS no: 822231; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jimenez, J.J.; Bernal, J.L.; Aumente, S.; Toribio, L.; Bernal, J., Jr., Quality assurance of commercial beeswax. II. Gas chromatography-electron impact ionization mass spectormetry of alcohols and acids, J. Chromatogr. A, 1007, 2003, 101-116.) NIST Spectra nist ri
      2521 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=> 4C/min =>220C(10min) =>1C/min =>240C; CAS no: 822231; Active phase: Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Iscan, G.; Kirimer, N.; Kurkcuoglu, M.; Arabaci, T.; Kupeli, E.; Baser, K.H.C., Biological Activity and Composition of the Essential Oils of Achillea schischkinii Sosn. and Achillea aleppica DC. subsp. aleppica, J. Agric. Food Chem., 54, 2006, 170-173.) NIST Spectra nist ri
    • Retention Index (Linear):

      2207.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 822231; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      2211 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 822231; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136., 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: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 822231; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fokialakis, N.; Melliou, E.; Magiatis, P.; Harvala, C.; Mitaku, S., Composition of the steam volatiles of six Euphorbia spp. from Greece, Flavour Fragr. J., 18, 2003, 39-42.) NIST Spectra nist ri
      2208 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 822231; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) 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: 344.6±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 156.5±7.5 °C
Index of Refraction: 1.446
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 9.02
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1915925.75
ACD/LogD (pH 7.4): 9.02
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1915925.75
Polar Surface Area: 26 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 362.2±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) = 8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 360.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 90.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.07E-005 (Modified Grain method)
 MP (exp database): 34.5 deg C
 Subcooled liquid VP: 7.39E-005 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): 0.0003691
 log Kow used: 8.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00035319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-002 atm-m3/mole
 Group Method: 3.97E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.763E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.72 (KowWin est)
 Log Kaw used: -0.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.772
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8814
 Biowin2 (Non-Linear Model) : 0.9889
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9470 (weeks )
 Biowin4 (Primary Survey Model) : 3.8948 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9670
 Biowin6 (MITI Non-Linear Model): 0.9641
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9729
 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): 0.00985 Pa (7.39E-005 mm Hg)
 Log Koa (Koawin est ): 8.772
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000304 
 Octanol/air (Koa) model: 0.000145 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0109 
 Mackay model : 0.0238 
 Octanol/air (Koa) model: 0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.3921 E-12 cm3/molecule-sec
 Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.262 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.099E+005
 Log Koc: 5.041 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.568E-002 L/mol-sec
 Kb Half-Life at pH 8: 175.623 days 
 Kb Half-Life at pH 7: 4.808 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.951 (BCF = 8.936)
 log Kow used: 8.72 (estimated)

 Volatilization from Water:
 Henry LC: 0.0397 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.83 hours
 Half-Life from Model Lake : 168.2 hours (7.008 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.21 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.354 10.5 1000 
 Water 3.74 360 1000 
 Soil 27.9 720 1000 
 Sediment 68 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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