ChemSpider 2D Image | ?-ionol | C13H22O

?-ionol

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID4516121
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol [ACD/IUPAC Name]
(3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol [German] [ACD/IUPAC Name]
(3E)-4-(2,6,6-Triméthyl-2-cyclohexén-1-yl)-3-butén-2-ol [French] [ACD/IUPAC Name]
(3E)-4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
?-ionol
25312-34-9 [RN]
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)- [ACD/Index Name]
4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol
4QI2W5Y52K
EM9630050
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2327829 [DBID]
00469_FLUKA [DBID]
AI3-36071 [DBID]
BRN 2327829 [DBID]
FEMA No. 3624 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1455 (estimated with error: 41) NIST Spectra mainlib_188914, replib_108713
    • Retention Index (Normal Alkane):

      1476 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; Start time: 3 min; CAS no: 25312349; Active phase: SE-54; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
      1486 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; CAS no: 25312349; Active phase: SE-54; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
      1902 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 25312349; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1904 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 25312349; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1886 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 25312349; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
      1888 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 25312349; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y., Analysis of volatile components in ox feces by capillary gas chromatography, Beijing Daxue Xuebao Ziran Kexueban, 34(6), 1998, 720-725.) NIST Spectra nist ri
    • Retention Index (Linear):

      1923 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>5C/min => 100C=>4C/min=> 230C (10min); CAS no: 25312349; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 52, 2004, 5155-5161.) NIST Spectra nist ri
      1868 (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: 40 C; End T: 220 C; CAS no: 25312349; Active phase: CP-Wax 58CB; Carrier gas: He; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Pabst, A.; Barron, D.; Etievant, P.; Schreier, P., Studies on the enzymatic hydrolysis of bound aroma constituents from raspberry fruit pulp, J. Agric. Food Chem., 39(1), 1991, 173-175.) 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: 265.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.4±6.0 kJ/mol
Flash Point: 96.2±20.6 °C
Index of Refraction: 1.524
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.25
ACD/KOC (pH 5.5): 2877.72
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.25
ACD/KOC (pH 7.4): 2877.72
Polar Surface Area: 20 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 206.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000466  (Modified Grain method)
    Subcooled liquid VP: 0.000712 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):  21.02
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.668E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -2.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.4119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.2186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2707
 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):  0.0949 Pa (0.000712 mm Hg)
  Log Koa (Koawin est  ): 7.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-005 
       Octanol/air (Koa) model:  6.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.00049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.8159 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.4159 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.5
      Log Koc:  2.524 

 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 = 2.778 (BCF = 599.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.53  hours   (1.106 days)
    Half-Life from Model Lake :      406.4  hours   (16.93 days)

 Removal In Wastewater Treatment:
    Total removal:              57.52  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.29  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.018           0.378        1000       
   Water     13.7            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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