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Search term: APAJFZPFBHMFQR-UHFFFAOYAJ
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Inherent Properties, Identifiers and References
ChemSpider ID: 6518
Empirical Formula: C14H8O4
Molecular Weight: 240.2109
Nominal Mass: 240 Da
Average Mass: 240.2109 Da
Monoisotopic Mass: 240.042259 Da
Systematic Name: 2,6-dihydroxyanthracene-9,10-dione
SMILES: O=C2c1c(ccc(O)c1)C(=O)c3c2ccc(O)c3
InChI: InChI=1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9​)17/h1-6,15-16H
InChIKey: APAJFZPFBHMFQR-UHFFFAOYAJ
Std. InChI: InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(​9)17/h1-6,15-16H
Std. InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,6-Dihyd​roxy-9,10​-anthrach​inon

2,6-dihyd​roxyanthr​acene-9,1​0-dione

2,6-DIHYD​ROXY-ANTH​RAQUINONE

9,10-anth​racenedio​ne, 2,6-d​ihydroxy-

2,6-dihyd​roxy-9,10​-anthrace​nedione

2,6-dihyd​roxy-9,10​-anthraqu​inone

2,6-dihyd​roxyanthr​a-9,10-qu​inone

2,6-Dihyd​roxyanthr​aquinone

201-544-3 [EINECS/ELINCS]

2054127 [Beilstein]

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 3.36 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.33 ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 5.5): 197.31 ACD/BCF (pH 7.4): 23.48
ACD/KOC (pH 5.5): 1504.04 ACD/KOC (pH 7.4): 178.99
#H bond acceptors: 4 #H bond donors: 2
#Freely Rotating Bonds: 2 Polar Surface Area: 52.6 Å2
Index of Refraction: 1.732 Molar Refractivity: 62.43 cm3
Molar Volume: 155.9 cm3 Polarizability: 24.74 10-24cm3
Surface Tension: 79.2 dyne/cm Density: 1.54 g/cm3
Flash Point: 235.3 °C Enthalpy of Vaporization: 72.65 kJ/mol
Boiling Point: 442.1 °C at 760 mmHg Vapour Pressure: 1.99E-08 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-012  (Modified Grain method)
    MP  (exp database):  353.8 deg C
    Subcooled liquid VP: 4.99E-008 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):  72.76
       log Kow used: 2.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.31 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.83 mg/L
    Wat Sol (Exper. database match) =  0.31
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.758E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.6245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.2603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3588
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 17.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  4.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8912 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  487.2
      Log Koc:  2.688 

 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 = 0.296 (BCF = 1.976)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+013  hours   (1.099E+012 days)
    Half-Life from Model Lake : 2.878E+014  hours   (1.199E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       8.66e-007       9.91         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr