InChI=1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H

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Search term: GUEIZVNYDFNHJU-UHFFFAOYAX
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Inherent Properties, Identifiers and References

ChemSpider ID:	6433
Empirical Formula:	C₁₄H₈O₄
Molecular Weight:	240.2109
Nominal Mass:	240 Da
Average Mass:	240.2109 Da
Monoisotopic Mass:	240.042259 Da

Systematic Name:

1,4-dihydroxyanthracene-9,10-dione

SMILES:

O=C2c1ccccc1C(=O)c3c2c(O)ccc3O

InChI:

InChI=1/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H

InChIKey:

GUEIZVNYDFNHJU-UHFFFAOYAX

Std. InChI:

InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H

Std. InChIKey:

GUEIZVNYDFNHJU-UHFFFAOYSA-N

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experimental physchem properties

Melting Point: 195-198

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: ca 450

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 222(431F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

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

1,4-Dihydroxy-9,10-anthracene-dione

1,4-Dihydroxy-9,10-anthrachinon

1,4-Dihydroxy-9,10-anthraquinone

1,4-dihydroxyanthracene-9,10-dione

81-64-1 [RN]

9,10-anthracenedione, 1,4-dihydroxy-

1, 4-Dihydroxy-9,10-anthraquinone

1, 4-Dihydroxyanthraquinone

1, 4-Doa

1,4-Dihydroxy-9, 10-anthraquinone

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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

ACD/Labs Predicted Properties

ACD/LogP:	4.47	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.46	ACD/LogD (pH 7.4):	4.22
ACD/BCF (pH 5.5):	1442.72	ACD/BCF (pH 7.4):	835.56
ACD/KOC (pH 5.5):	6336	ACD/KOC (pH 7.4):	3669.53
#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:	249.3 °C	Enthalpy of Vaporization:	75.47 kJ/mol
Boiling Point:	465.3 °C at 760 mmHg	Vapour Pressure:	2.8E-09 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.94

 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):  7.12E-010  (Modified Grain method)
    MP  (exp database):  200 deg C
    VP  (exp database):  2.43E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.31E-006 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):  3.426
       log Kow used: 3.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0961 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.83 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.569E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.592
      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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8450 E-12 cm3/molecule-sec
      Half-Life =     1.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.7
      Log Koc:  2.706 

 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 = 1.492 (BCF = 31.06)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+007  hours   (6.938E+005 days)
    Half-Life from Model Lake : 1.816E+008  hours   (7.568E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.014           26.1         1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.28            8.1e+003     0          
     Persistence Time: 1.86e+003 hr