ChemSpider 2D Image | Diacerein | C19H12O8

Diacerein

  • Molecular FormulaC19H12O8
  • Average mass368.294 Da
  • Monoisotopic mass368.053223 Da
  • ChemSpider ID24456

More details:



Featured data source



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

13739-02-1 [RN]
237-310-2 [EINECS]
2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo- [ACD/Index Name]
4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic Acid
4,5-Diacetoxy-9,10-dioxo-9,10-dihydro-2-anthracencarbonsäure [German] [ACD/IUPAC Name]
4,5-Diacetoxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid [ACD/IUPAC Name]
4,5-diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
4HU6J11EL5
5371
Acide 4,5-diacétoxy-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SF 277 [DBID]
BRN 2184909 [DBID]
D9302_SIGMA [DBID]
DivK1c_006739 [DBID]
KBio1_001683 [DBID]
KBio2_002395 [DBID]
KBio2_004963 [DBID]
KBio2_007531 [DBID]
KBio3_001974 [DBID]
KBioGR_001591 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-108237
      H315 H319 H335 LKT Labs [D3303]
      H315; H319; H335 Biosynth W-108237
      None LKT Labs [D3303]
      P261; P305+P351+P338 Biosynth W-108237
      R36/37/38 LKT Labs [D3303]
      Warning Biosynth W-108237
      Xi LKT Labs [D3303]
    • Target Organs:

      IL inhibitor TargetMol T1273
    • Therapeutical Effect:

      antiinflammatory Microsource [01502010]
    • Drug Status:

      INN Microsource [01502010]
    • Compound Source:

      synthetic Microsource [01502010]
    • Bio Activity:

      Diacerein, a interleukin-1 beta inhibitor, is a slow-acting medicine of the class anthraquinone used to treat joint diseases. MedChem Express
      Diacerein, a interleukin-1 beta inhibitor, is a slow-acting medicine of the class anthraquinone used to treat joint diseases.; Target: IL-1 beta; Diacerein, a interleukin-1 beta inhibitor, is a slow-acting medicine of the class anthraquinone used to treat joint diseases. MedChem Express HY-N0283
      Diacerein, a interleukin-1 beta inhibitor, is a slow-acting medicine of the class anthraquinone used to treat joint diseases.;Target: IL-1 betaDiacerein, a interleukin-1 beta inhibitor, is a slow-acting medicine of the class anthraquinone used to treat joint diseases. Diacerein works by blocking the actions of interleukin-1 beta, a protein involved in the inflammation and destruction of cartilage that play a role in the development of symptoms of degenerative joint diseases such as osteoarthritis. Due to its specific mode of action, which does not involve the inhibition of prostaglandin synthesis, diacerein has been shown to have anti-osteoarthritis and cartilage stimulating properties in vitro and animal models, together with analgesic and anti-inflammatory properties. Due to its excellent gastro-intestinal tolerance, a combination therapy with an analgesic or a NSAID may be recommended during the first 2-4 weeks of treatment. From Wikipedia. MedChem Express HY-N0283
      IL-1?? TargetMol T1273
      Immunology/Inflammation TargetMol T1273
      Nonsteroidal antiinflammatory agent Zerenex Molecular [ZBioX-0024]
      Others MedChem Express HY-N0283

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

Density: 1.5±0.1 g/cm3
Boiling Point: 631.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 231.8±25.0 °C
Index of Refraction: 1.634
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 246.9±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-011  (Modified Grain method)
    MP  (exp database):  217.5 deg C
    Subcooled liquid VP: 5.33E-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):  3.197
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.155E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -15.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1111
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9583
   Biowin6 (MITI Non-Linear Model):   0.8230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0253
 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):  7.11E-007 Pa (5.33E-009 mm Hg)
  Log Koa (Koawin est  ): 17.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22 
       Octanol/air (Koa) model:  1.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5878 E-12 cm3/molecule-sec
      Half-Life =     6.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.299E+001  L/mol-sec
  Kb Half-Life at pH 8:      14.822  hours  
  Kb Half-Life at pH 7:       6.176  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+014  hours   (5.056E+012 days)
    Half-Life from Model Lake : 1.324E+015  hours   (5.515E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.55e-008       162          1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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