ChemSpider 2D Image | Idebenone | C19H30O5

Idebenone

  • Molecular FormulaC19H30O5
  • Average mass338.439 Da
  • Monoisotopic mass338.209320 Da
  • ChemSpider ID3558

More details:



Featured data source



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

2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-(10-Hydroxydécyl)-5,6-diméthoxy-3-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione
2,3-Dimethoxy-5-methyl-6-(10'-hydroxydecyl)-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl- [ACD/Index Name]
5465
58186-27-9 [RN]
6-(10-Hydroxydecyl)ubiquinone
Avan [Trade name]
More...

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

HB6PN45W4J [DBID]
UNII:HB6PN45W4J [DBID]
A-68500 [DBID]
BRN 2001459 [DBID]
CV 2619 [DBID]
CV-2619 [DBID]
D01750 [DBID]
QSA-10 [DBID]
UNII-HB6PN45W4J [DBID]
ZINC01542890 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N06BX13 Wikidata Q4197874
      None LKT Labs [I1418]
    • Target Organs:

      ROS inhibitor TargetMol T0412
    • Chemical Class:

      A member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially devel oped for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. ChEBI CHEBI:31687
    • Bio Activity:

      Antioxidant TargetMol T0412
      Antioxidant and neuroprotective agent Tocris Bioscience 3002
      Antioxidant and neuroprotective agent. Protects mitochondrial membranes against lipid peroxidation and blocks glutamate neurotoxicity in vitro and in vivo. Inhibits apoptosis of astrocytes via increas ed NGF production. Tocris Bioscience 3002
      Antioxidant and neuroprotective agent. Protects mitochondrial membranes against lipid peroxidation and blocks glutamate neurotoxicity in vitro and in vivo. Inhibits apoptosis of astrocytes via increased NGF production. Tocris Bioscience 3002
      Antioxidants Tocris Bioscience 3002
      Idebenone is a synthetic variant of coenzyme Q10 (CoQ10), which initially developed for the treatment of Alzheimer's disease and other cognitive defects. MedChem Express
      Idebenone is a synthetic variant of coenzyme Q10 (CoQ10), which initially developed for the treatment of Alzheimer's disease and other cognitive defects.; Target: Others; Idebenone is a synthetic variant of coenzyme Q10 (CoQ10), which initially developed for the treatment of Alzheimer's disease and other cognitive defects. MedChem Express HY-N0303
      Immunology/Inflammation TargetMol T0412
      Neuroprotective agent; Zerenex Molecular [ZBioX-0697]
      Other Pharmacology Tocris Bioscience 3002
      Others MedChem Express HY-N0303

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 170.1±22.2 °C
Index of Refraction: 1.502
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.83
ACD/KOC (pH 5.5): 1711.02
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.83
ACD/KOC (pH 7.4): 1711.02
Polar Surface Area: 73 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 312.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-009 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):  11.48
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.73 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 :   6.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0641
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6002
   Biowin6 (MITI Non-Linear Model):   0.3929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3083
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6570 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.348 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.768749 E-17 cm3/molecule-sec
      Half-Life =     0.097 Days (at 7E11 mol/cm3)
      Half-Life =      2.337 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = 2.286 (BCF = 193.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.774E+009  hours   (7.394E+007 days)
    Half-Life from Model Lake : 1.936E+010  hours   (8.066E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00203         1.56         1000       
   Water     11.3            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.01            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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