ChemSpider 2D Image | Methyl-.alpha.-ionone | C14H22O

Methyl-α-ionone

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID4521710
  • Double-bond stereo - Double-bond stereo


More details:






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

5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
(1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-on [German] [ACD/IUPAC Name]
(1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one [ACD/IUPAC Name]
(1E)-1-(2,6,6-Triméthyl-2-cyclohexén-1-yl)-1-pentén-3-one [French] [ACD/IUPAC Name]
(1E)-1-(2,6,6-Trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
1335-46-2 [RN]
1-Penten-3-one, 1- (2,6,6-trimethyl-2-cyclohexen-1-yl)-
1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (1E)- [ACD/Index Name]
1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
215-635-0 [EINECS]
More...

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

FEMA No. 2711 [DBID]
NCGC00091848-01 [DBID]
QMK5X3FBG7 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1528 (estimated with error: 57) NIST Spectra mainlib_291503, mainlib_161674, replib_285399
      1503.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 7779308; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1933 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 7779308; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) 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: 285.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 122.0±17.5 °C
Index of Refraction: 1.509
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 860.18
ACD/KOC (pH 5.5): 4387.14
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 860.18
ACD/KOC (pH 7.4): 4387.14
Polar Surface Area: 17 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 222.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00651  (Modified Grain method)
    Subcooled liquid VP: 0.0119 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):  3.328
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2274 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 :   2.40E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.311E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -2.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4722
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4052
   Biowin6 (MITI Non-Linear Model):   0.2206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6035
 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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 6.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3095 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.1495 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.568748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1208
      Log Koc:  3.082 

 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 = 2.984 (BCF = 964.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.97  hours
    Half-Life from Model Lake :      174.7  hours   (7.278 days)

 Removal In Wastewater Treatment:
    Total removal:              70.99  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    67.55  percent
    Total to Air:                2.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0276          0.466        1000       
   Water     9.59            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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