ChemSpider 2D Image | docebenone | C21H26O3

docebenone

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID1891

More details:

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

2-(12-Hydroxy-5,10-dodecadiin-1-yl)-3,5,6-trimethyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-(12-Hydroxy-5,10-dodecadiyn-1-yl)-3,5,6-trimethyl-1,4-benzoquinone [ACD/IUPAC Name]
2-(12-Hydroxy-5,10-dodécadiyn-1-yl)-3,5,6-triméthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione
2-(12-Hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethyl-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-(12-hydroxy-5,10-dodecadiyn-1-yl)-3,5,6-trimethyl- [ACD/Index Name]
80809-81-0 [RN]
docebenona [Spanish] [INN]
docebenone [INN] [USAN]
docebenonum [Latin] [INN]
More...

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

AA-861 [DBID]
2XRX3BD53M [DBID]
A 61589 [DBID]
A3711_SIGMA [DBID]
A-61589 [DBID]
AA 861 [DBID]
Bio2_000473 [DBID]
Bio2_000953 [DBID]
BSPBio_001266 [DBID]
C01349 [DBID]
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzoquinones that is <ital>p</ital>-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. ChEBI CHEBI:2340
      A member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2340, CHEBI:2340
      Leukotriene EU-OpenScreen [A 3711]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 488.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.9±6.0 kJ/mol
Flash Point: 263.3±23.8 °C
Index of Refraction: 1.532
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 834.44
ACD/KOC (pH 5.5): 4292.75
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 834.44
ACD/KOC (pH 7.4): 4292.73
Polar Surface Area: 54 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 304.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 7.94E-010 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):  1.669
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54307 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -12.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7645
   Biowin2 (Non-Linear Model)     :   0.1955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5342
   Biowin6 (MITI Non-Linear Model):   0.3245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1543
 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):  1.06E-007 Pa (7.94E-010 mm Hg)
  Log Koa (Koawin est  ): 16.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  2.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6014 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.793499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.859 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  530.4
      Log Koc:  2.725 

 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 = 2.106 (BCF = 127.6)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.482E+010  hours   (1.868E+009 days)
    Half-Life from Model Lake :  4.89E+011  hours   (2.037E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000217        1.11         1000       
   Water     8.44            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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