ChemSpider 2D Image | Knipholone | C24H18O8

Knipholone

  • Molecular FormulaC24H18O8
  • Average mass434.395 Da
  • Monoisotopic mass434.100159 Da
  • ChemSpider ID391095

More details:






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

1-(3-Acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-(3-Acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1-(3-Acétyl-2,6-dihydroxy-4-méthoxyphényl)-4,5-dihydroxy-2-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl- [ACD/Index Name]
Knipholone [Wiki]
(+)-knipholone
(+)-M-knipholone
1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,6-dihydroxy-2-methylanthracene-9,10-dione
94450-08-5 [RN]

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

C10365 [DBID]
  • Miscellaneous
    • Chemical Class:

      An anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exh ibits antioxidant, cytotoxic and antiplasmodial activities. ChEBI CHEBI:6141

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

Density: 1.5±0.1 g/cm3
Boiling Point: 754.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 265.3±26.4 °C
Index of Refraction: 1.702
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1009.18
ACD/KOC (pH 5.5): 3113.27
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 141 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 289.9±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-018  (Modified Grain method)
    Subcooled liquid VP: 1.82E-015 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):  0.005819
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28573 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -18.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2110
   Biowin2 (Non-Linear Model)     :   0.8745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3085
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8468
 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):  2.43E-013 Pa (1.82E-015 mm Hg)
  Log Koa (Koawin est  ): 24.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+007 
       Octanol/air (Koa) model:  5.98E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6276 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.242E+005
      Log Koc:  5.511 

 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 = 2.947 (BCF = 885.3)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+017  hours   (7.488E+015 days)
    Half-Life from Model Lake : 1.961E+018  hours   (8.169E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       3.17e-005       1.27         1000       
   Water     3.88            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  44.3            8.1e+003     0          
     Persistence Time: 3.17e+003 hr




                    

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