ChemSpider 2D Image | Ubiquinone-0 | C9H10O4


  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID62289

More details:

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

2,3-Dimethoxy-5-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3-dimethoxy-5-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2,3-Diméthoxy-5-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-methyl- [ACD/Index Name]
p-Benzoquinone, 2,3-dimethoxy-5-methyl-
Ubiquinone Q0

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

Ccris 7153 [DBID]
nchembio.62-comp10 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      60 °C TCI D1956
      57-60 °C Alfa Aesar
      57-60 °C Oxford University Chemical Safety Data (No longer updated) More details
      59 °C Jean-Claude Bradley Open Melting Point Dataset 1301
      58.5 °C Jean-Claude Bradley Open Melting Point Dataset 15146
      59.5 °C Jean-Claude Bradley Open Melting Point Dataset 23334
      57-60 °C Alfa Aesar B24777
      58-60 °C Parchem – fine & specialty chemicals 37434
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14095]
      red or orange crystals or fibres Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-14095]
      20/21/36/37/39 Novochemy [NC-14095]
      26-37 Alfa Aesar B24777
      36/37/38 Alfa Aesar B24777
      GHS07 Biosynth W-105244
      GHS07; GHS09 Novochemy [NC-14095]
      H315; H319; H335 Biosynth W-105244
      H315-H319-H335 Alfa Aesar B24777
      H332; H403 Novochemy [NC-14095]
      IRRITANT Matrix Scientific 087909
      Irritant SynQuest 241-1-02, 2418-1-12
      P261; P305+P351+P338 Biosynth W-105244
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24777
      P301+P310; P337+P313 Novochemy [NC-14095]
      R22 Novochemy [NC-14095]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B24777
      Warning Biosynth W-105244
      Warning Novochemy [NC-14095]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24777
      Xi Abblis Chemicals AB1009557
    • Chemical Class:

      A derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. ChEBI CHEBI:27906
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 331.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 148.6±27.9 °C
Index of Refraction: 1.498
Molar Refractivity: 44.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 48.92
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 48.92
Polar Surface Area: 53 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 37.5±5.0 dyne/cm
Molar Volume: 151.9±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) =  0.38
    Log Kow (Exper. database match) =  0.80
       Exper. Ref:  Rich,PR (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    MP  (exp database):  59-60 deg C
    Subcooled liquid VP: 0.00367 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):  1.114e+004
       log Kow used: 0.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2006e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (exp database)
  Log Kaw used:  -7.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0202
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4160
   Biowin6 (MITI Non-Linear Model):   0.2325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7744
 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):  0.489 Pa (0.00367 mm Hg)
  Log Koa (Koawin est  ): 8.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-006 
       Octanol/air (Koa) model:  4.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.00049 
       Octanol/air (Koa) model:  0.00365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2132 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.512500 E-17 cm3/molecule-sec
      Half-Life =     0.208 Days (at 7E11 mol/cm3)
      Half-Life =      4.989 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  8.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.556E+005  hours   (3.982E+004 days)
    Half-Life from Model Lake : 1.042E+007  hours   (4.344E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0105          2.96         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 996 hr


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