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Home Page Flashcards cis-Chrysanthemol C10H18O structure - Flashcards

cis-Chrysanthemol C10H18O structure – Flashcards

Flashcard maker : Rebecca Mallory

Molecular Formula C10H18O
Average mass 154.249 Da
Density 0.9±0.1 g/cm3
Boiling Point 264.4±0.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 49.6±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 34.3±3.0 dyne/cm
Molar Volume 162.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous

    • Chemical Class:

      terpene Microsource
      [00300566]

    • Drug Status:

      undetermined activity Microsource
      [00300566]

    • Compound Source:

      reduction product of pyrrethrin constituent Microsource
      [00300566]
  • Gas Chromatography

    • Retention Index (Kovats):

      1143 (estimated with error: 41) NIST Spectra mainlib_237889, mainlib_281691, mainlib_281692
      1168 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 18383590; Active phase: HP-5; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Oliveira, D.R.; Leitao, G.G.; Santos, S.S.; Bizzo, H.R.; Lopes, D.; Alviano, C.S.; Alviano, D.S.; Leitao, S.G., Ethnopharmacological study of two Lippia species from Oriximina, Brazil, J. Ethnopharmacol., 108, 2006, 103-108.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1152 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18383590; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18383590; 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
      1160 (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: 18383590; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1163 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 3 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 18383590; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1151.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.076 mm; Column length: 500 ft; Column type: Capillary; CAS no: 18383590; Active phase: OV-101 + Igepal; Data type: Normal alkane RI; Authors: Epstein, W.W.; McGee, L.R.; Poulter, C.D.; Marsh, L.L., Mass spectral data for gas chromatograph – mass spectral identification of some irregular monoterpenes, J. Chem. Eng. Data, 21(4), 1976, 500-502.) NIST Spectra nist ri
      1684 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 10 K/min -> 220 0C (10 min) ^ 1K/min -> 240 0C; CAS no: 18383590; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Tabanca, N.; Ozek, T.; Goren, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. & Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 16, 2001, 195-200., 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(40min); CAS no: 18383590; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kurkcuoglu, M.; Demirci, B.; Tabanca, N.; Ozek, T.; Baser, K.H.C., The essential oil of Achillea falcata L., Flavour Fragr. J., 18, 2003, 192-194.) NIST Spectra nist ri
      1764 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 10 K/min -> 220 0C (10 min) ^ 1K/min -> 240 0C; CAS no: 18383590; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Tabanca, N.; Ozek, T.; Goren, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. & Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 16, 2001, 195-200., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 18383590; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goren, N.; Demirci, B.; Baser, K.H.C., Composition of the essential oils of Tanacetum spp. from Turkey, Flavour Fragr. J., 16, 2001, 191-194.) 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: 264.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.3±6.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.43
ACD/KOC (pH 5.5): 1440.09
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.43
ACD/KOC (pH 7.4): 1440.09
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 162.4±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) = 3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0192 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 387.9
 log Kow used: 3.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 712.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.005E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.26 (KowWin est)
 Log Kaw used: -3.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.450
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6489
 Biowin2 (Non-Linear Model) : 0.5530
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8061 (weeks )
 Biowin4 (Primary Survey Model) : 3.6012 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5641
 Biowin6 (MITI Non-Linear Model): 0.4384
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3477
 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): 2.36 Pa (0.0177 mm Hg)
 Log Koa (Koawin est ): 6.450
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.27E-006 
 Octanol/air (Koa) model: 6.92E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.59E-005 
 Mackay model : 0.000102 
 Octanol/air (Koa) model: 5.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 91.7983 E-12 cm3/molecule-sec
 Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.398 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.38E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 57.72
 Log Koc: 1.761 

 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 = 1.809 (BCF = 64.4)
 log Kow used: 3.26 (estimated)

 Volatilization from Water:
 Henry LC: 1.58E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 47.29 hours (1.97 days)
 Half-Life from Model Lake : 620 hours (25.83 days)

 Removal In Wastewater Treatment:
 Total removal: 9.39 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.43 percent
 Total to Air: 0.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.058 0.521 1000 
 Water 24.3 360 1000 
 Soil 75 720 1000 
 Sediment 0.667 3.24e+003 0 
 Persistence Time: 452 hr

Click to predict properties on the Chemicalize site

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