ChemSpider 2D Image | ionene | C13H18

ionene

  • Molecular FormulaC13H18
  • Average mass174.282 Da
  • Monoisotopic mass174.140854 Da
  • ChemSpider ID61372

More details:






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

?-ionene
1,1,6-Triméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
1,1,6-Trimethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
207-490-7 [EINECS]
475-03-6 [RN]
B2ZN1K7W3Q
ionene
Naphthalene, 1,2,3,4-tetrahydro-1,1,6-trimethyl- [ACD/Index Name]
α-Ionene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1414 (estimated with error: 55) NIST Spectra mainlib_113779, replib_6934, replib_69775
      1255 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 475036; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
      1545 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 10 min; Start time: 5 min; CAS no: 475036; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1258 (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: 50 C; End T: 240 C; CAS no: 475036; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sarikurkcu, C.; Tepe, B.; Daferera, D.; Polissiou, M.; Harmandar, M., Studies on the anioxidant activity of the essential oil and methanol extract of Marrubium globosum subsp. globosum (lamiaceae) by three different chemical assays, Bioresource Technol., 99, 2008, 4239-4246.) NIST Spectra nist ri
      1266 (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: 4 K/min; Start T: 40 C; End T: 240 C; Start time: 2 min; CAS no: 475036; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M., Volatile constituents of fermented sugar baits and their attraction to lepidopteran species, J. Agric. Food Chem., 53, 2005, 953-958.) NIST Spectra nist ri
      1255.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 475036; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
    • Retention Index (Linear):

      1565 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 475036; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 54, 2006, 3990-3996.) 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: 242.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.0±0.8 kJ/mol
Flash Point: 97.8±7.3 °C
Index of Refraction: 1.511
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3709.11
ACD/KOC (pH 5.5): 12487.54
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3709.11
ACD/KOC (pH 7.4): 12487.54
Polar Surface Area: 0 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 191.0±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0321  (Modified Grain method)
    BP  (exp database):  240 deg C
    Subcooled liquid VP: 0.0444 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):  1.505
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-003  atm-m3/mole
   Group Method:   2.39E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.891E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -0.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5900
   Biowin2 (Non-Linear Model)     :   0.4912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3119
   Biowin6 (MITI Non-Linear Model):   0.2589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6772
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4639
     BioHC Half-Life (days)     :   2.9097

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 5.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  1.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6195 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7309
      Log Koc:  3.864 

 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 = 3.439 (BCF = 2750)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.671  hours
    Half-Life from Model Lake :      128.9  hours   (5.372 days)

 Removal In Wastewater Treatment:
    Total removal:              88.42  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    81.42  percent
    Total to Air:                6.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.581           13.1         1000       
   Water     5.85            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  29.6            8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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