ChemSpider 2D Image | aklanonic acid | C21H16O8

aklanonic acid

  • Molecular FormulaC21H16O8
  • Average mass396.347 Da
  • Monoisotopic mass396.084503 Da
  • ChemSpider ID8106251

More details:

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

[4,5-Dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydro-2-anthracenyl]acetic acid [ACD/IUPAC Name]
[4,5-Dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydro-2-anthracenyl]essigsäure [German] [ACD/IUPAC Name]
2-Anthraceneacetic acid, 3-(1,3-dioxopentyl)-9,10-dihydro-4,5-dihydroxy-9,10-dioxo- [ACD/Index Name]
Acide [4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydro-2-anthracényl]acétique [French] [ACD/IUPAC Name]
aklanonic acid
[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetic acid
9,10-dioxo-9,10-dihydro-4,5-dihydroxy-3-(1-hydroxy-3-oxo-1-pentenyl)-2-anthraceneacetic acid
91432-47-2 [RN]
aklanonate

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

C12421 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 717.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 401.9±29.4 °C
Index of Refraction: 1.668
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 3.68
ACD/KOC (pH 5.5): 15.69
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 261.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-016  (Modified Grain method)
    Subcooled liquid VP: 7.06E-014 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):  3.928
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3332.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -19.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   0.1987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.0965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9144
 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):  9.41E-012 Pa (7.06E-014 mm Hg)
  Log Koa (Koawin est  ): 22.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+005 
       Octanol/air (Koa) model:  1.47E+010 
   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 =  35.4248 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.623 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    :  4402
      Log Koc:  3.644 

 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: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+018  hours   (6.671E+016 days)
    Half-Life from Model Lake : 1.747E+019  hours   (7.278E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.33e-007       7.25         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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