ChemSpider 2D Image | Decylubiquinone | C19H30O4

Decylubiquinone

  • Molecular FormulaC19H30O4
  • Average mass322.439 Da
  • Monoisotopic mass322.214417 Da
  • ChemSpider ID2865

More details:






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

2,5-Cyclohexadiene-1,4-dione, 2-decyl-5,6-dimethoxy-3-methyl- [ACD/Index Name]
2-Decyl-5,6-dimethoxy-3-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Décyl-5,6-diméthoxy-3-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
55486-00-5 [RN]
6-Decylubiquinone
Decylubiquinone
MFCD00083306 [MDL number]
2,3-Dimethoxy-5-methyl-- 6-decyl-1,4-benzoquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio2_000305 [DBID]
Bio2_000785 [DBID]
C15494 [DBID]
D7911_SIGMA [DBID]
KBio2_000305 [DBID]
KBio2_002873 [DBID]
KBio2_005441 [DBID]
KBio3_000609 [DBID]
KBio3_000610 [DBID]
KBioGR_000305 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 452.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 196.2±28.8 °C
Index of Refraction: 1.488
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9378.53
ACD/KOC (pH 5.5): 24257.38
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9378.53
ACD/KOC (pH 7.4): 24257.38
Polar Surface Area: 53 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 314.7±5.0 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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-007  (Modified Grain method)
    Subcooled liquid VP: 6.77E-006 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):  0.6626
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -7.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0214
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4377
   Biowin6 (MITI Non-Linear Model):   0.1998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8643
 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):  0.000903 Pa (6.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1440 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.893749 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.537 Hrs
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.74
      Log Koc:  1.273 

 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 = 2.029 (BCF = 106.9)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.493E+005  hours   (1.872E+004 days)
    Half-Life from Model Lake : 4.902E+006  hours   (2.042E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0122          1.21         1000       
   Water     10              900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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