ChemSpider 2D Image | Dihydrodehydro-.beta.-ionone | C13H20O

Dihydrodehydro-β-ionone

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID501713

More details:






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

20483-36-7 [RN]
243-847-3 [EINECS]
2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- [ACD/Index Name]
4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanon [German] [ACD/IUPAC Name]
4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone
4-(2,6,6-Triméthyl-1,3-cyclohexadién-1-yl)-2-butanone [French] [ACD/IUPAC Name]
4-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)butan-2-one [ACD/IUPAC Name]
Dihydrodehydro-β-ionone
L6U CUTJ C1 D2V1 E1 E1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XZS4VD987O [DBID]
FEMA No. 3447 [DBID]
UNII:XZS4VD987O [DBID]
UNII-XZS4VD987O [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1432 (estimated with error: 57) NIST Spectra mainlib_190754
    • Retention Index (Normal Alkane):

      1424 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 20483367; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222.) NIST Spectra nist ri
      1425 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 20483367; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1865 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 20483367; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222.) NIST Spectra nist ri
    • Retention Index (Linear):

      1841 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 20483367; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Winterhalter, P., 1,1,6-Trimethyl-1,2-dihydronaphthalene (TDN) Formation in Wine. 1. Studies on the Hydrolysis of 2,6,10,10-Tetramethyl-l-oxaspiro[4.5]dec-6-ene-2,8-diol Rationalizing the Origin of TDN and Related C13 Norisoprenoids in Riesling Wine, J. Agric. Food Chem., 39, 1991, 1825-1829.) 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: 267.4±19.0 °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: 95.6±8.4 °C
Index of Refraction: 1.465
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.83
ACD/KOC (pH 5.5): 2494.31
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.83
ACD/KOC (pH 7.4): 2494.31
Polar Surface Area: 17 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 215.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0141  (Modified Grain method)
    Subcooled liquid VP: 0.0265 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):  14.09
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -1.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.005
      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)    :   0.4580
   Biowin6 (MITI Non-Linear Model):   0.3628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4234
 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):  3.53 Pa (0.0265 mm Hg)
  Log Koa (Koawin est  ): 6.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-007 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.07E-005 
       Mackay model           :  6.79E-005 
       Octanol/air (Koa) model:  1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.2256 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.927 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 4.93E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.3
      Log Koc:  2.489 

 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 = 2.484 (BCF = 304.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000326 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.906  hours
    Half-Life from Model Lake :      158.9  hours   (6.62 days)

 Removal In Wastewater Treatment:
    Total removal:              42.98  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    34.31  percent
    Total to Air:                8.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00453         0.0626       1000       
   Water     10.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.41            8.1e+003     0          
     Persistence Time: 976 hr




                    

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