ChemSpider 2D Image | MFCD00083305 | C18H28O2

MFCD00083305

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID4331479

More details:






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

112055-76-2 [RN]
2,5-Cyclohexadiene-1,4-dione, 5-decyl-2,3-dimethyl- [ACD/Index Name]
5-Decyl-2,3-dimethyl-1,4-benzochinon [German] [ACD/IUPAC Name]
5-Decyl-2,3-dimethyl-1,4-benzoquinone [ACD/IUPAC Name]
5-Décyl-2,3-diméthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
Decylplastoquinone
MFCD00083305
5-decyl-2,3-dimethylbenzoquinone
5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
5-decyl-2,3-dimethyl-p-benzoquinone
More...

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

D7786_SIGMA [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of 1,4-benzoquinones in which the quinone ring is substituted at positions 2 and 3 by methyl groups and at position 5 by a decyl group. ChEBI CHEBI:72953

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 369.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 138.5±17.9 °C
Index of Refraction: 1.484
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51094.88
ACD/KOC (pH 5.5): 81627.88
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51094.88
ACD/KOC (pH 7.4): 81627.88
Polar Surface Area: 34 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 289.6±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 4.32E-005 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):  0.0688
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -5.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7380
   Biowin2 (Non-Linear Model)     :   0.5053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5774
   Biowin6 (MITI Non-Linear Model):   0.5411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3438
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00576 Pa (4.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7485 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.493 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1656
      Log Koc:  3.219 

 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 = 2.658 (BCF = 454.7)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+004  hours   (674.9 days)
    Half-Life from Model Lake : 1.768E+005  hours   (7369 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0822          2.21         1000       
   Water     5.68            360          1000       
   Soil      34.6            720          1000       
   Sediment  59.6            3.24e+003    0          
     Persistence Time: 1.1e+003 hr




                    

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