ChemSpider 2D Image | Dehydrovomifoliol | C13H18O3

Dehydrovomifoliol

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID4444261
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-
2-Cyclohexen-1-one, 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]- [ACD/Index Name]
4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-buten-1-yl]-2-cyclohexen-1-one [ACD/IUPAC Name]
4-Hydroxy-3,5,5-triméthyl-4-[(1E)-3-oxo-1-butén-1-yl]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
4-Hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one
Dehydrovomifoliol
(±)-6-hydroxy-3-oxo-α-ionone
(6R)-6-Hydroxy-3-oxo-α-ionone
(6RS)-6-hydroxy-9-apo-ε-carotene-3,9-dione
More...

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

CHEBI:18429 [DBID]
C04223 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. ChEBI CHEBI:18429
  • Gas Chromatography
    • Retention Index (Kovats):

      1751 (estimated with error: 89) NIST Spectra mainlib_185409, replib_188889
    • Retention Index (Normal Alkane):

      1760 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36 0C ^ 20 K/min -> 85 0C ^ 1 K/min -> 145 oC ^ 3 K/min -> 250 0C; CAS no: 7070248; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot-Declerck, C.; Chevance, F.; Lermusieau, G.; Collin, S., Optimized extraction procedure for quantifying norisoprenoids in honey and honey food products, J. Agric. Food Chem., 48, 2000, 5850-5855.) NIST Spectra nist ri
      1757 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 7070248; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11.) NIST Spectra nist ri
    • Retention Index (Linear):

      1729 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 75 min; Start time: 2 min; CAS no: 7070248; Active phase: BP-1; Carrier gas: H2; Data type: Linear RI; Authors: Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 37, 1989, 1217-1221.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 367.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 190.2±24.4 °C
Index of Refraction: 1.554
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.61
ACD/KOC (pH 5.5): 87.15
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.61
ACD/KOC (pH 7.4): 87.15
Polar Surface Area: 54 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 197.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 1.29E-005 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):  1.428e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1545.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.646E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2875
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2387  (months      )
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4615
   Biowin6 (MITI Non-Linear Model):   0.2637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2750
 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):  0.00172 Pa (1.29E-005 mm Hg)
  Log Koa (Koawin est  ): 11.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0593 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5442 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 137.3842 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.373750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.610000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    20.021 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    17.083 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.093 (BCF = 1.24)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.466E+008  hours   (2.694E+007 days)
    Half-Life from Model Lake : 7.054E+009  hours   (2.939E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52e-005       1.79         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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