ChemSpider 2D Image | zerumbone | C15H22O

zerumbone

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID13450367

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

(2Z,6Z,10Z)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-on [German] [ACD/IUPAC Name]
(2Z,6Z,10Z)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one [ACD/IUPAC Name]
(2Z,6Z,10Z)-2,6,9,9-Tétraméthyl-2,6,10-cycloundécatrién-1-one [French] [ACD/IUPAC Name]
2,6,10-Cycloundecatrien-1-one, 2,6,9,9-tetramethyl-, (2Z,6Z,10Z)- [ACD/Index Name]
2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
471-05-6 [RN]
zerumbone
(2E,6E)-2,6,9,9-tetramethyl-2,6,10E-cycloundecatrien-1-one
(2Z,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
14790-72-8 [RN]
More...
  • Miscellaneous

    • Chemical Class:

      A sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached; to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63892

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 321.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 133.9±22.8 °C
Index of Refraction: 1.468
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2287.05
ACD/KOC (pH 5.5): 8834.17
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2287.05
ACD/KOC (pH 7.4): 8834.17
Polar Surface Area: 17 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 245.9±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000522  (Modified Grain method)
    Subcooled liquid VP: 0.00183 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):  1.296
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5305 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 :   1.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -2.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4665
   Biowin2 (Non-Linear Model)     :   0.0938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3335
   Biowin6 (MITI Non-Linear Model):   0.1619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8625
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 7.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  5.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.000423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6480 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.568748 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.634 Min
   Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2058
      Log Koc:  3.313 

 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 = 3.297 (BCF = 1981)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000176 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.423  hours
    Half-Life from Model Lake :        194  hours   (8.082 days)

 Removal In Wastewater Treatment:
    Total removal:              83.22  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    81.52  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0198          0.425        1000       
   Water     8.06            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  27.6            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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