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Search term: GCDBEYOJCZLKMC-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-HYDROXYANTHRAQUINONE | C14H8O3

2-HYDROXYANTHRAQUINONE

  • Molecular FormulaC14H8O3
  • Average mass224.212 Da
  • Monoisotopic mass224.047348 Da
  • ChemSpider ID11303

More details:

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

2-Hydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-Hydroxy-9,10-anthraquinone [ACD/IUPAC Name]
2-Hydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
2-hydroxyanthracene-9,10-dione
2-HYDROXYANTHRAQUINONE
605-32-3 [RN]
9,10-Anthracenedione, 2-hydroxy- [ACD/Index Name]
MFCD00027374 [MDL number]
[605-32-3] [RN]
1877960 [Beilstein]
More...

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

CHEBI:37482 [DBID]
EU-0033611 [DBID]
NSC 2595 [DBID]
NSC2595 [DBID]
ZINC03896782 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 409.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.7±16.6 °C
Index of Refraction: 1.695
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.85
ACD/KOC (pH 5.5): 1459.96
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 94.69
ACD/KOC (pH 7.4): 743.86
Polar Surface Area: 54 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 157.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    MP  (exp database):  306 deg C
    VP  (exp database):  6.85E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 4.12E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.54
       log Kow used: 2.86 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.1 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.323 mg/L
    Wat Sol (Exper. database match) =  1.10
       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 :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.84E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.124  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.4570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4023
   Biowin6 (MITI Non-Linear Model):   0.2787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5350
 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):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 11.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6948 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.8
      Log Koc:  2.478 

 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 = 0.665 (BCF = 4.628)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.765E+007  hours   (1.985E+006 days)
    Half-Life from Model Lake : 5.198E+008  hours   (2.166E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00437         18.7         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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