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Search term: 81-59-4 (Found by approved synonym)
ChemSpider 2D Image | Leuco-1,4,5,8-tetrahydroxyanthraquinone | C14H10O6

Leuco-1,4,5,8-tetrahydroxyanthraquinone

  • Molecular FormulaC14H10O6
  • Average mass274.226 Da
  • Monoisotopic mass274.047729 Da
  • ChemSpider ID10501250

More details:

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

1,4,5,8-tetrahydroxy-2,3,9,10-tetrahydroanthracene-9,10-dione
1,4,5,8-Tetrahydroxy-2,3-dihydro-9,10-anthracendion [German] [ACD/IUPAC Name]
1,4,5,8-Tetrahydroxy-2,3-dihydro-9,10-anthracenedione [ACD/IUPAC Name]
1,4,5,8-Tétrahydroxy-2,3-dihydro-9,10-anthracènedione [French] [ACD/IUPAC Name]
201-364-5 [EINECS]
81-59-4 [RN]
9,10-Anthracenedione, 2,3-dihydro-1,4,5,8-tetrahydroxy- [ACD/Index Name]
Leuco-1,4,5,8-tetrahydroxyanthraquinone
1,4,5,8-Tetrahydroxy-2,3-dihydroanthracene-9,10-dione
1,4,5,8-Tetrahydroxy-2,3-dihydro-Anthraquinone
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 543.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 296.8±26.6 °C
    Index of Refraction: 1.796
    Molar Refractivity: 65.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.82
    ACD/LogD (pH 7.4): -1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 115 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 114.1±5.0 dyne/cm
    Molar Volume: 152.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-014  (Modified Grain method)
    Subcooled liquid VP: 6.49E-012 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):  708.3
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3578.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -12.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1793
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6354
   Biowin6 (MITI Non-Linear Model):   0.4863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0484
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.65E-010 Pa (6.49E-012 mm Hg)
  Log Koa (Koawin est  ): 14.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  244 
   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 =  54.5484 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   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    :  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 = 0.229 (BCF = 1.693)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+011  hours   (8.26E+009 days)
    Half-Life from Model Lake : 2.163E+012  hours   (9.011E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0052          0.066        1000       
   Water     26.3            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 494 hr

    Click to predict properties on the Chemicalize site


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