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ChemSpider 2D Image | Anthraquinone | C14H8O2

Anthraquinone

  • Molecular FormulaC14H8O2
  • Average mass208.212 Da
  • Monoisotopic mass208.052429 Da
  • ChemSpider ID13835294

More details:



Featured data source



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

201-549-0 [EINECS]
84-65-1 [RN]
9,10-Anthracenedione [ACD/Index Name]
9,10-Anthrachinon [German] [ACD/IUPAC Name]
9,10-Anthraquinone [ACD/IUPAC Name]
9,10-Anthraquinone [French] [ACD/IUPAC Name]
Anthraquinone [Wiki]
CB4725000
Melting point standard 283-286C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

030MS0JBDO [DBID]
45327_RIEDEL [DBID]
A90004_ALDRICH [DBID]
AI3-09073 [DBID]
AIDS001365 [DBID]
AIDS-001365 [DBID]
Caswell No. 052A [DBID]
CCRIS 649 [DBID]
DivK1c_006741 [DBID]
EPA Pesticide Chemical Code 122701 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1956 (estimated with error: 57) NIST Spectra mainlib_152564, replib_290929, replib_227557
    • Retention Index (Lee):

      331.38 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 84651; Active phase: OV-101; Carrier gas: H2; Data type: Lee RI; Authors: Blanco, C.G.; Blanco, J.; Bermejo, J.; Guillen, M.D., Capillary gas chromatography of some polycyclic aromatic compounds on several stationary phases, J. Chromatogr., 465, 1989, 378-385.) NIST Spectra nist ri
      337.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 84651; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      331.09 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 120 C; End T: 280 C; CAS no: 84651; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Konig, J.; Balfanz, E.; Funcke, W.; Romanowski, T., Determination of oxygenated polycyclic aromatic hydrocarbons in airborne particulate matter by capillary gas chromatography and gas chromatography/mass spectrometry, Anal. Chem., 55, 1983, 599-603.) NIST Spectra nist ri
      331.22 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 84651; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      329.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 84651; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420.) NIST Spectra nist ri
      330.26 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 84651; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      330 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 84651; 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
      331.32 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 84651; 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
      331.91 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 84651; 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
      333 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 84651; 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
      329 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.248 mm; Column length: 60 m; Column type: Capillary; Description: 50C (2min) => 25C/min => 150C => 4C/min => 325C; CAS no: 84651; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Helmig, D.; Harger, W.P., OH radical-initiated gas-phase reaction products of phenanthrene, Sci. Total Environ., 148, 1994, 11-21.) NIST Spectra nist ri
      330.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 84651; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      330.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 84651; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      330.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: XX C ^ X C/min -> 170 C ^ 40 C/min -> 300 C (5 min); Check the values XX and X (bad xerox copy); CAS no: 84651; Active phase: BP-5; Data type: Lee RI; Authors: Kelly, G.W.; Bartle, K.D.; Clifford, A.A.; Robinson, R.E., Application of coupled LC-GC to the analysis of the polar fraction of diesel particulate matter, J. Hi. Res. Chromatogr., 15, 1992, 526-530.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1904 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 84651; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      1921 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -> 160 0C ^ 5 0C/min -> 210 0C ^ 10 0C/min -> 300 0C; CAS no: 84651; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      1927 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 84651; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Contemporary State of Informational Maintenance for Gas Chromatographic Identification of Chlorinated Polycyclic Aromatic Compounds, Zh. Ecol. Khim., 3(2), 1994, 111-119, In original 39-48.) NIST Spectra nist ri
      1880 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 84651; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1958.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 120 C; End T: 260 C; CAS no: 84651; Active phase: OV-1; Carrier gas: N2; Substrate: Uniport HP; Data type: Normal alkane RI; Authors: Onodera, S.; Igarashi, K.; Fukuda, A.; Ouchi, J.; Suzuki, S., Chemical changes of organic compounds in chlorinated water. XVI. Gas chromatographic-mass spectrometric studies of reactions of tricyclic aromatic hydrocarbons with hypochlorite in dilute aqueous solution, J. Chromatogr., 466, 1989, 233-249.) NIST Spectra nist ri
    • Retention Index (Linear):

      1898 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 84651; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1950 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 84651; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 377.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 141.4±16.6 °C
Index of Refraction: 1.659
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.65
ACD/KOC (pH 5.5): 1731.25
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.65
ACD/KOC (pH 7.4): 1731.25
Polar Surface Area: 34 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 159.1±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) =  3.34
    Log Kow (Exper. database match) =  3.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-008  (Modified Grain method)
    MP  (exp database):  286 deg C
    BP  (exp database):  377 deg C
    VP  (exp database):  1.16E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 4.42E-005 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):  3.923
       log Kow used: 3.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.35 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.35 mg/L
    Wat Sol (Exper. database match) =  1.35
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.35E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (exp database)
  Log Kaw used:  -6.017  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6621
   Biowin2 (Non-Linear Model)     :   0.2986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3939
   Biowin6 (MITI Non-Linear Model):   0.2979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7111
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  0.000627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.0477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4984 E-12 cm3/molecule-sec
      Half-Life =     7.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.7
      Log Koc:  2.269 

 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 = 1.070 (BCF = 11.76)
       log Kow used: 3.39 (expkow database)

 Volatilization from Water:
    Henry LC:  2.35E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.595E+004  hours   (1498 days)
    Half-Life from Model Lake : 3.923E+005  hours   (1.635E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.295           171          1000       
   Water     12.6            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.706           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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