ChemSpider 2D Image | trans-Damascone | C13H20O

trans-Damascone

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID4524302
  • Double-bond stereo - Double-bond stereo


More details:






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

trans-Damascone
(2E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-on [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one [ACD/IUPAC Name]
(2E)-1-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-2-butén-1-one [ACD/IUPAC Name]
(2E)-1-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-2-butén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one
(E)-?-damascone
(E)-b-Damascone
23726-91-2 [RN]
More...

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

30395_FLUKA [DBID]
BRN 2046078 [DBID]
FEMA 3243 [DBID]
FEMA No. 3243 [DBID]
ZINC01081304 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1457 (estimated with error: 57) NIST Spectra mainlib_233268, replib_109109
    • Retention Index (Normal Alkane):

      1836 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 35044689; Active phase: Stabilwax; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Balinova, A.; Guangjiun, Z.; Xihan, M., Solid phase microextraction/gas chromatographic and olfactory analysis of the scent and fixative properties of the essential oil of Rosa damascena L. from China, Flavour Fragr. J., 20, 2005, 7-12.) NIST Spectra nist ri
    • Retention Index (Linear):

      1391.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 35044689; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) NIST Spectra nist ri
      1393 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 35044689; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) 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: 271.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 108.0±14.0 °C
Index of Refraction: 1.476
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: 4.40
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 638.20
ACD/KOC (pH 5.5): 3543.14
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 638.20
ACD/KOC (pH 7.4): 3543.14
Polar Surface Area: 17 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 212.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0128  (Modified Grain method)
    Subcooled liquid VP: 0.0229 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):  7.986
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.389 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 :   1.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.752
      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)    :   0.3986
   Biowin6 (MITI Non-Linear Model):   0.2791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7154
 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):  3.05 Pa (0.0229 mm Hg)
  Log Koa (Koawin est  ): 6.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-007 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-005 
       Mackay model           :  7.86E-005 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8215 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.4815 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.218750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.934 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.860 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.7
      Log Koc:  2.518 

 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 = 2.706 (BCF = 508.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.537  hours
    Half-Life from Model Lake :      209.4  hours   (8.725 days)

 Removal In Wastewater Treatment:
    Total removal:              53.49  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.47  percent
    Total to Air:                2.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0757          1.31         1000       
   Water     12              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  7.48            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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