ChemSpider 2D Image | 1,4,5,8-TETRAHYDROXYANTHRAQUINONE | C14H8O6

1,4,5,8-TETRAHYDROXYANTHRAQUINONE

  • Molecular FormulaC14H8O6
  • Average mass272.210 Da
  • Monoisotopic mass272.032074 Da
  • ChemSpider ID6432

More details:

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

1,4,5,8-Tetrahydroxy anthraquinone
1,4,5,8-Tetrahydroxy-9,10-Anthracenedione
1,4,5,8-Tetrahydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4,5,8-Tetrahydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,4,5,8-Tétrahydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4,5,8-TETRAHYDROXYANTHRAQUINONE
201-365-0 [EINECS]
81-60-7 [RN]
9,10-Anthracenedione, 1,4,5,8-tetrahydroxy- [ACD/Index Name]
[28932-22-1] [RN]
More...

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

BRN 2154564 [DBID]
CBDivE_015328 [DBID]
CHEBI:37479 [DBID]
NSC 401144 [DBID]
NSC401144 [DBID]
ZINC03875542 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 554.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 303.4±25.2 °C
    Index of Refraction: 1.815
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1113.72
    ACD/KOC (pH 5.5): 5118.98
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 53.80
    ACD/KOC (pH 7.4): 247.28
    Polar Surface Area: 115 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 110.8±3.0 dyne/cm
    Molar Volume: 152.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4.76E-010 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):  0.7066
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.352E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0949
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4276
   Biowin6 (MITI Non-Linear Model):   0.2259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0065
 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):  6.35E-008 Pa (4.76E-010 mm Hg)
  Log Koa (Koawin est  ): 14.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.3 
       Octanol/air (Koa) model:  217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1915 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.056 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    :  1388
      Log Koc:  3.142 

 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 = 1.949 (BCF = 88.99)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+009  hours   (4.3E+007 days)
    Half-Life from Model Lake : 1.126E+010  hours   (4.691E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0379          14.1         1000       
   Water     14.9            360          1000       
   Soil      79              720          1000       
   Sediment  6.09            3.24e+003    0          
     Persistence Time: 811 hr

    Click to predict properties on the Chemicalize site


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