ChemSpider 2D Image | 1,4-Dihydroxyanthraquinone | C14H8O4

1,4-Dihydroxyanthraquinone

  • Molecular FormulaC14H8O4
  • Average mass240.211 Da
  • Monoisotopic mass240.042252 Da
  • ChemSpider ID6433

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

1,4-Dihydroxy-9,10-anthracene-dione
1,4-Dihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Dihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Dihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-dihydroxyanthracene-9,10-dione
1,4-Dihydroxyanthraquinone
9,10-Anthracenedione, 1,4-dihydroxy- [ACD/Index Name]
[81-64-1]
1, 4-Dihydroxy-9,10-anthraquinone
1, 4-Dihydroxyanthraquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37480_FLUKA [DBID]
AI3-17616 [DBID]
AIDS001374 [DBID]
AIDS-001374 [DBID]
C.I. 58050 [DBID]
CCRIS 3524 [DBID]
CHEBI:37487 [DBID]
CI 58050 [DBID]
HSDB 5242 [DBID]
NCI60_001089 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11010
      GHS07 Biosynth W-104202
      H317 Biosynth W-104202
      P280 Biosynth W-104202
      Warning Biosynth W-104202
    • Compound Source:

      Constit. of the roots of Galium sinaicum and Rubia tinctorum Zerenex Molecular [ZBioX-0174]
    • Bio Activity:

      Antiviral activity against the human cytomegalovirus ("HCMV") Zerenex Molecular [ZBioX-0174]
  • Gas Chromatography
    • Retention Index (Kovats):

      2397 (estimated with error: 89) NIST Spectra mainlib_230900, replib_110467, replib_154628
    • Retention Index (Lee):

      360 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 81641; Active phase: DB-5; Data type: Lee RI; Authors: Eckel, W.P., Making sense of nontarget compound data from GC-MS library searches, Am. Lab. Fairfield Conn., , 2000, 17-20.) NIST Spectra nist ri
      365.29 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 81641; Active phase: DB-5; Data type: Lee RI; Authors: Eckel, W.P., Making sense of nontarget compound data from GC-MS library searches, Am. Lab. Fairfield Conn., , 2000, 17-20.) NIST Spectra nist ri
      366 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 81641; Active phase: DB-5; Data type: Lee RI; Authors: Eckel, W.P., Making sense of nontarget compound data from GC-MS library searches, Am. Lab. Fairfield Conn., , 2000, 17-20.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 465.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.3±23.8 °C
Index of Refraction: 1.733
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 607.28
ACD/KOC (pH 5.5): 3410.58
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 351.71
ACD/KOC (pH 7.4): 1975.26
Polar Surface Area: 75 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 79.3±3.0 dyne/cm
Molar Volume: 155.9±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) =  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




                    

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