ChemSpider 2D Image | 2-Octylfuran | C12H20O

2-Octylfuran

  • Molecular FormulaC12H20O
  • Average mass180.287 Da
  • Monoisotopic mass180.151413 Da
  • ChemSpider ID70238

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

224-049-4 [EINECS]
2-n-Octylfuran
2-Octylfuran [ACD/IUPAC Name]
2-Octylfuran [German] [ACD/IUPAC Name]
2-Octylfurane [French] [ACD/IUPAC Name]
4179-38-8 [RN]
Furan, 2-octyl- [ACD/Index Name]
2-N-OCTYLFURAN,98
2-octyl-furan
4484-74-6 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1338 (estimated with error: 68) NIST Spectra mainlib_342300, replib_249559
      1281 (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: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 4179388; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1282 (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: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 4179388; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1284 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 4179388; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Greenberg, M.J., Characterization of meat and bone meal flavor volatiles, J. Agric. Food Chem., 29, 1981, 1276-1280.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1285 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4179388; 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
      1530 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4179388; 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
      1528.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 4179388; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri

    • Retention Index (Linear):

      1297 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 4179388; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C(2min) => 4C/min => 280C; CAS no: 4179388; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Effect of the polyunsaturated fatty acid composition of beef muscle on the profile of aroma volatiles, J. Agric. Food Chem., 47, 1999, 1619-1625., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 4179388; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240.) NIST Spectra nist ri
      1520 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 4179388; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 4179388; Active phase: CP-WAX 57CB; Data type: Linear RI; Authors: Salter L.J.; Mottram D.S.; Whitfield, Volatile compounds produces in Maillard reactions involving glycine, ribose and phospholid, J. Sci. Food Agric., 46, 1988, 227-242.) NIST Spectra nist ri
      1519 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 4179388; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 233.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 87.7±3.2 °C
Index of Refraction: 1.460
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7076.64
ACD/KOC (pH 5.5): 19828.85
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7076.64
ACD/KOC (pH 7.4): 19828.85
Polar Surface Area: 13 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 204.1±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.062  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.488
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.884E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  0.246  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8248
   Biowin2 (Non-Linear Model)     :   0.9463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0242  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4416
   Biowin6 (MITI Non-Linear Model):   0.5382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1866
 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):  7.84 Pa (0.0588 mm Hg)
  Log Koa (Koawin est  ): 5.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  3.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  2.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1665 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+004
      Log Koc:  4.043 

 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 = 2.418 (BCF = 261.7)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0431 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.388  hours
    Half-Life from Model Lake :      127.7  hours   (5.322 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.45  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    61.84  percent
    Total to Air:               34.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           2.33         1000       
   Water     11.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  26.9            3.24e+003    0          
     Persistence Time: 520 hr

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