Cyclopentadecanolide C15H28O2 structure – Flashcards

Flashcard maker : Joseph Fraser

C15H28O2 structure
Molecular Formula C15H28O2
Average mass 240.382 Da
Density 0.9±0.1 g/cm3
Boiling Point 344.8±10.0 °C at 760 mmHg
Flash Point 143.4±16.4 °C
Molar Refractivity 70.9±0.3 cm3
Polarizability 28.1±0.5 10-24cm3
Surface Tension 28.5±3.0 dyne/cm
Molar Volume 271.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      33-37 °C Alfa Aesar
      33-34 °C Alfa Aesar
      33-34 °C Alfa Aesar L03864
      32 °C Jean-Claude Bradley Open Melting Point Dataset 24913
      35 °C Jean-Claude Bradley Open Melting Point Dataset 8226
      33-37 °C Alfa Aesar A11341
      35-36 °C LabNetwork LN00199535
      52-53 °C FooDB FDB012864
    • Experimental Boiling Point:

      137 deg C / 2 mm (361.473 °C / 760 mmHg)
      Alfa Aesar
      137 °C / 2 mm (361.473 °C / 760 mmHg)
      Alfa Aesar A11341
      280 °C LabNetwork LN00199535
      15 °C / 176 mmHg (56.3286 °C / 760 mmHg)
      FooDB FDB012864
    • Experimental Flash Point:

      36 °C TCI P0985
      100 °C Alfa Aesar
      110 °C Alfa Aesar
      100 °C Alfa Aesar L03864
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A11341
    • Experimental Gravity:

      0.918 g/mL Alfa Aesar A11341
    • Experimental Refraction Index:

      1.47 Alfa Aesar A11341
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L03864
      36/38 Alfa Aesar L03864
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11341
      IRRITANT Alfa Aesar L03864
      IRRITANT Matrix Scientific 096104
      WARNING: Irritates skin and eyes Alfa Aesar L03864
  • Gas Chromatography
    • Retention Index (Kovats):

      2144 (estimated with error: 47) NIST Spectra mainlib_236668, replib_11571, replib_62248
      1840.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 106025; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1828 (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: 260 C; CAS no: 106025; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lopes, D.; Strobl, H.; Kolodziejczyk, P., 14-Methylpentadecano-15-lactone (Muscolide): a new macrocyclic lactone from the oil of Angelica archangelica L., Chemistry and Biodiversity, 1, 2004, 1880-1887.) NIST Spectra nist ri
      1806 (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; End time: 30 min; CAS no: 106025; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M., Extraction, separation and isolation of essential oils from natural matrices by supercritical CO2, Flavour Fragr. J., 18, 2003, 505-509.) NIST Spectra nist ri
      2233 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 106025; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lopes, D.; Strobl, H.; Kolodziejczyk, P., 14-Methylpentadecano-15-lactone (Muscolide): a new macrocyclic lactone from the oil of Angelica archangelica L., Chemistry and Biodiversity, 1, 2004, 1880-1887.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1839 (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: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 106025; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jassbi, A.R.; Mehrdad, M.; Soleimani, M.; Mirzaeian, M.; Sonboli, A., Chemical composition of the essential oils of Bunium elegans and Bunium caroides, Chem. Nat. Compd. (Engl. Transl.), 41(4), 2005, 415-417, In original 335-336.) NIST Spectra nist ri
      1821 (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: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 20 min; Start time: 1 min; CAS no: 106025; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khanavi, M.; Ghasemian, L.; Motlagh, E.H.; Hadjiakhoondi, A.; Shafiee, A., Chemical composition of the essential oils of Marrubium parviflorum Fisch. & C.A. Mey. and Marrubium vulgare L. from Iran, Flavour Fragr. J., 20, 2005, 324-326.) NIST Spectra nist ri
      1823 (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: 106025; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Malencic, Dj.; Couladis, M.; Mimica-Dukic, N.; Popovic, M.; Boza, P., Essential oils of three Salvia species from the Pannonian part of Serbia, Flavour Fragr. J., 19, 2004, 225-228., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106025; 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
      1846 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 106025; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de Beck, P.O.; Bessiere, J.M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile constituents from leaves and wood of Leea guineensis G. Don (Leeaceae) from Cameroon, Flavour Fragr. J., 15, 2000, 182-185.) NIST Spectra nist ri
      1834 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min) =>2C/min =>90C=>15C/min =>240C(4min); CAS no: 106025; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., .alpha.-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 16(1), 2005, 53-60., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min)=>2C/min =>90C=>15C/min=> 240C(4min); CAS no: 106025; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., Chemical composition of unripe and ripe berry essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 15(4), 2004, 57-63.) NIST Spectra nist ri
      1828 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) =>5C/min =>160C =>5C/min =>250C(3min); CAS no: 106025; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nivinskiene, O.; Butkiene, R.; Mockute, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 16(3-4), 2005, 51-54.) NIST Spectra nist ri
      1844 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 20 min; CAS no: 106025; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri
      2255 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 106025; 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
      2242 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C(5min)=> 2.5C/min =>150C => 5C/min=>240C (20min); CAS no: 106025; Active phase: NB-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.M.; Kallio, H.P., Extraction of volatile compounds of angelica (Angelica archangelica L.) root by liquid carbon dioxide, J. Agric. Food Chem., 42, 1994, 2235-2245.) 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: 344.8±10.0 °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: 143.4±16.4 °C
Index of Refraction: 1.436
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5170.21
ACD/KOC (pH 5.5): 15838.78
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5170.21
ACD/KOC (pH 7.4): 15838.78
Polar Surface Area: 26 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 271.4±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) = 6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 364.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 26.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.17E-005 (Modified Grain method)
 MP (exp database): 32 deg C
 BP (exp database): 176 @ 15 mm Hg deg C
 Subcooled liquid VP: 5.97E-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): 0.1484
 log Kow used: 6.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.32E-003 atm-m3/mole
 Group Method: 8.10E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.102E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.15 (KowWin est)
 Log Kaw used: -1.023 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.173
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8073
 Biowin2 (Non-Linear Model) : 0.9753
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8082 (weeks )
 Biowin4 (Primary Survey Model) : 3.7299 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6169
 Biowin6 (MITI Non-Linear Model): 0.7931
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6723
 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): 0.00796 Pa (5.97E-005 mm Hg)
 Log Koa (Koawin est ): 7.173
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000377 
 Octanol/air (Koa) model: 3.66E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0134 
 Mackay model : 0.0293 
 Octanol/air (Koa) model: 0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.1508 E-12 cm3/molecule-sec
 Half-Life = 0.559 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.702 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5994
 Log Koc: 3.778 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 4.039 (BCF = 1.093e+004)
 log Kow used: 6.15 (estimated)

 Volatilization from Water:
 Henry LC: 0.00081 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.703 hours
 Half-Life from Model Lake : 159.5 hours (6.645 days)

 Removal In Wastewater Treatment:
 Total removal: 92.78 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 91.54 percent
 Total to Air: 0.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.689 13.4 1000 
 Water 6.18 360 1000 
 Soil 38.6 720 1000 
 Sediment 54.5 3.24e+003 0 
 Persistence Time: 905 hr




 

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