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ChemSpider 2D Image | (E)-alpha-damascone | C13H20O

(E)-α-damascone

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID4518000
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-α-damascone
(2E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one [ACD/IUPAC Name]
(2E)-1-(2,6,6-Triméthyl-2-cyclohexén-1-yl)-2-butén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-2-en-1-one
(E)-?-damascone
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
2,6,6-Trimethyl-1-crotonyl-2-cyclohexene
2208705
246-430-4 [EINECS]
More...

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

MDD00FOW8J [DBID]
UNII:MDD00FOW8J [DBID]
FEMA No. 3659 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1429 (estimated with error: 57) NIST Spectra mainlib_160050
      1395 (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: 220 C; Start time: 2 min; CAS no: 24720090; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Masotti, V.; Rabier, J.; Ruzzier, M.; Viano, J., Composition of volatile oils of Styrax (Styrax officinalis L.) leaves at different phenological stages, Biochem. Syst. Ecol., 34, 2006, 705-709., 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: 220 C; Start time: 2 min; CAS no: 24720090; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tayoub, G.; Schwob, I.; Bessiere, J.-M.; Rabier, J.; Masotti, V.; J.; M.; Girard, G.; Viano, J., Essential oil composition of leaf, flower and stem of Styrax (Styrax officinalis L.) from south-eastern France, Flavour Fragr. J., 21, 2006, 809-812.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1354 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 24720090; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tzakou, O.; Constantinidis, T., Chemotaxonomic significance of volatile compounds in Thymus samius and its related species Thymus atticus and Thymus parnassicus, Biochem. Syst. Ecol., 33, 2005, 1131-1140.) NIST Spectra nist ri
    • Retention Index (Linear):

      1389 (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: 50 C; End T: 280 C; Start time: 5 min; CAS no: 24720090; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Cerastium candidissimum, a Greek endemic species, Flavour Fragr. J., 15, 2000, 174-176.) 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: 267.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 105.7±19.2 °C
Index of Refraction: 1.471
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.69
ACD/KOC (pH 5.5): 2870.99
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.69
ACD/KOC (pH 7.4): 2870.99
Polar Surface Area: 17 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 214.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0186  (Modified Grain method)
    Subcooled liquid VP: 0.0271 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):  10.31
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.568 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 :   1.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.2164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6295
 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):  3.61 Pa (0.0271 mm Hg)
  Log Koa (Koawin est  ): 6.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-007 
       Octanol/air (Koa) model:  6.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-005 
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  5.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6181 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 149.4581 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.900 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.859 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]
   Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  668.6
      Log Koc:  2.825 

 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 = 2.606 (BCF = 403.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.901  hours
    Half-Life from Model Lake :      180.6  hours   (7.527 days)

 Removal In Wastewater Treatment:
    Total removal:              47.98  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    43.15  percent
    Total to Air:                4.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.03            0.467        1000       
   Water     11.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  5.27            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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