Rosefuran C10H14O structure

C10H14O structure
Molecular Formula C10H14O
Average mass 150.218 Da
Density 0.9±0.1 g/cm3
Boiling Point 194.7±9.0 °C at 760 mmHg
Flash Point 62.6±5.6 °C
Molar Refractivity 46.7±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 28.1±3.0 dyne/cm
Molar Volume 164.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1087 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 15186513; Active phase: CP Sil 5 CB; Carrier gas: H2; Data type: Normal alkane RI; Authors: Tesso, H.; Konig, W.A.; Son, P.T.; Giang, P.M., Composition of the essential oil of flowers of Chloranthus spicatus (Thunb.) Makino, Flavour Fragr. J., 21, 2006, 592-597.) NIST Spectra nist ri
      1090 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15186513; 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
      1099 (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: 15186513; 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
      1065 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 15186513; Active phase: DBP-5; Carrier gas: Helium; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Heravi, M.J.; Sereshti, H., Determination of Essential Oil Components of Artemisia haussknechtii Boiss. using Simultaneous Hydrodistillation-Static Headspace Liquid Phase Microextraction – Gas Chromatography Mass Spectrometry, J. Chromatogr. A, 1160, 2007, 81-89., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 15186513; Active phase: DBP-5; Carrier gas: Helium; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Sereshti, H.; Samadi, S., Comparison of hydrodistillation-headspace liquid phase microextraction techniques with hydrodistillation in determination of essential oils in Artemisia Haussknechtii Boiss, JSUT, 33(2), 2007, 7-17.) NIST Spectra nist ri
      1413 (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 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C (20 min); CAS no: 15186513; Active phase: HP Innowax FSP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wedge, D.E.; Klun, J.A.; Tabanca, N.; Demirci, B.; Ozek, T.; Baser, K.H.C.; Liu, Z.; Zhang, S.; Cantrell, C.L.; Zhang, J., Bioactivity-guided fractionation and GC/MS fingerprinting of Amgelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity, J. Agric. Food Chem., 57(2), 2009, 464-470.) NIST Spectra nist ri
      1375 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 15186513; 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
      1415 (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: 15186513; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45.) NIST Spectra nist ri
      1412 (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: 15186513; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Demirci, B.; Duman, H., Composition of the essential oil of Glaucosciadium cordifolium (Boiss.) Burtt et Davis from Turkey, Flavour Fragr. J., 15, 2000, 45-46.) NIST Spectra nist ri
    • Retention Index (Linear):

      1079 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 15186513; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N’Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri
      1095 (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: 15186513; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Edraki, N., Chemical composition of Ferula persica Wild. essential oil from Iran, Flavour Fragr. J., 20, 2005, 605-606.) NIST Spectra nist ri
      1400 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 15186513; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N’Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) 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: 194.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 62.6±5.6 °C
Index of Refraction: 1.481
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 467.86
ACD/KOC (pH 5.5): 2837.10
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 467.86
ACD/KOC (pH 7.4): 2837.10
Polar Surface Area: 13 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 164.3±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) = 4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 196.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.423 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 17.32
 log Kow used: 4.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 64.722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.11E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.827E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.26 (KowWin est)
 Log Kaw used: -0.064 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.324
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7854
 Biowin2 (Non-Linear Model) : 0.8839
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7175 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4939 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2744
 Biowin6 (MITI Non-Linear Model): 0.2107
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0810
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 51.6 Pa (0.387 mm Hg)
 Log Koa (Koawin est ): 4.324
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.81E-008 
 Octanol/air (Koa) model: 5.18E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.1E-006 
 Mackay model : 4.65E-006 
 Octanol/air (Koa) model: 4.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 217.0536 E-12 cm3/molecule-sec
 Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.591 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): 3.38E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2441
 Log Koc: 3.388 

 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 = 2.582 (BCF = 382.3)
 log Kow used: 4.26 (estimated)

 Volatilization from Water:
 Henry LC: 0.0211 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.285 hours
 Half-Life from Model Lake : 116.8 hours (4.866 days)

 Removal In Wastewater Treatment:
 Total removal: 91.62 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 27.75 percent
 Total to Air: 63.73 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0849 0.415 1000 
 Water 15.8 900 1000 
 Soil 77.3 1.8e+003 1000 
 Sediment 6.81 8.1e+003 0 
 Persistence Time: 498 hr




 

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