UNII:360Q8Z01IP C18H26O structure

C18H26O structure
Molecular Formula C18H26O
Average mass 258.398 Da
Density 0.9±0.1 g/cm3
Boiling Point 356.8±31.0 °C at 760 mmHg
Flash Point 149.9±19.8 °C
Molar Refractivity 81.2±0.3 cm3
Polarizability 32.2±0.5 10-24cm3
Surface Tension 30.8±3.0 dyne/cm
Molar Volume 280.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1959 (estimated with error: 57) NIST Spectra mainlib_298561, replib_285565
    • Retention Index (Normal Alkane):

      1849 (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: 80 C; End T: 200 C; CAS no: 21145777; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 21145777; 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
      1842.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C -> 250 0C ^ 20 0C/min -> 280 0C (2.5 min); CAS no: 21145777; Active phase: VA-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Llompart, M.; Garcia-Jares, C.; Salgado, C.; Polo, M.; Cela, R., Determination of musk compounds in sewage treatment plant sludge samples by solid-phase microextraction, J. Chromatogr. A, 999, 2003, 185-193.) NIST Spectra nist ri
      1843.2 (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: 90 C; End T: 300 C; End time: 10 min; CAS no: 21145777; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osemwengie, L.I.; Steinberg, S., Closed-loop stripping analysis of synthetic musk compounds from fish tissues with measurement by gas chromatography-mass spectrometry with selected-ion monitoring, J. Chromatogr. A, 993, 2003, 1-15.) NIST Spectra nist ri
      2373 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 21145777; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 21145777; 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: 0.9±0.1 g/cm3
Boiling Point: 356.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 149.9±19.8 °C
Index of Refraction: 1.490
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13834.29
ACD/KOC (pH 5.5): 32039.44
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13834.29
ACD/KOC (pH 7.4): 32039.44
Polar Surface Area: 17 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 280.9±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) = 5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 325.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 104.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00016 (Modified Grain method)
 Subcooled liquid VP: 0.000955 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): 0.2388
 log Kow used: 5.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.20955 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.57E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.278E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.80 (KowWin est)
 Log Kaw used: -1.979 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.779
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2635
 Biowin2 (Non-Linear Model) : 0.0104
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1814 (months )
 Biowin4 (Primary Survey Model) : 3.1458 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2438
 Biowin6 (MITI Non-Linear Model): 0.0473
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0089
 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): 0.127 Pa (0.000955 mm Hg)
 Log Koa (Koawin est ): 7.779
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-005 
 Octanol/air (Koa) model: 1.48E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00085 
 Mackay model : 0.00188 
 Octanol/air (Koa) model: 0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 253.9625 E-12 cm3/molecule-sec
 Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.505 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 14.390500 E-17 cm3/molecule-sec
 Half-Life = 0.080 Days (at 7E11 mol/cm3)
 Half-Life = 1.911 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5195
 Log Koc: 3.716 

 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 = 3.762 (BCF = 5785)
 log Kow used: 5.80 (estimated)

 Volatilization from Water:
 Henry LC: 0.000257 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.303 hours
 Half-Life from Model Lake : 192.6 hours (8.026 days)

 Removal In Wastewater Treatment:
 Total removal: 91.16 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.02 percent
 Total to Air: 0.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0138 0.661 1000 
 Water 3.34 1.44e+003 1000 
 Soil 47.9 2.88e+003 1000 
 Sediment 48.8 1.3e+004 0 
 Persistence Time: 2.89e+003 hr




 

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