Anthraquinone C14H8O2 structure – Flashcards

Flashcard maker : Kieran Carr

C14H8O2 structure
Molecular Formula C14H8O2
Average mass 208.212 Da
Density 1.3±0.1 g/cm3
Boiling Point 377.0±12.0 °C at 760 mmHg
Flash Point 141.4±16.6 °C
Molar Refractivity 58.7±0.3 cm3
Polarizability 23.3±0.5 10-24cm3
Surface Tension 55.8±3.0 dyne/cm
Molar Volume 159.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      284-286 °C (Literature) Indofine
      [020469]
      283-287 °C Alfa Aesar
      282-286 °C Merck Millipore 1895, 800465
      284 °C Jean-Claude Bradley Open Melting Point Dataset 14512
      286 °C Jean-Claude Bradley Open Melting Point Dataset 26433
      285 °C Jean-Claude Bradley Open Melting Point Dataset 6272
      283-287 °C Alfa Aesar A12735
      284 °C SynQuest 2618-1-15
      283-287 °C Oakwood 242930
      286 °C Biosynth A-8000
      284-286 °C (Literature) Indofine
      [020469]
      ,
      [020469]
    • Experimental Boiling Point:

      377 °C Alfa Aesar
      377 °C Alfa Aesar A12735
      380 °C SynQuest 2618-1-15
      377 °C Oakwood 242930
      380 °C Biosynth A-8000
    • Experimental LogP:

      3.384 Vitas-M STK398385
    • Experimental Flash Point:

      185 °C Alfa Aesar
      185 °C Alfa Aesar
      185 °F (85 °C)
      Alfa Aesar A12735
      185 °C SynQuest 2618-1-15
      185 °C Oakwood 242930
    • Experimental Gravity:

      1.438 g/mL Alfa Aesar A12735
      1.44 g/mL SynQuest 2618-1-15
      1.438 g/mL Oakwood 242930
    • Experimental Solubility:

      -5.19 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      284-286 °C J&K Scientific 138194
  • Miscellaneous
    • Safety:

      24-36/37 Alfa Aesar A12735
      36/37-60 Alfa Aesar A12735
      40-43 Alfa Aesar A12735
      H351-H317 Alfa Aesar A12735
      IRRITANT Matrix Scientific 099863
      Irritant/Carcinogenic SynQuest 2618-1-15
      P261-P280-P281-P363-P405-P501a Alfa Aesar A12735
      Warning Alfa Aesar A12735
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A12735
      WARNING: May cause liver, heart, kidney or blood injury Alfa Aesar A12735
    • Therapeutical Effect:

      irritant Microsource
      [01502103]
    • Compound Source:

      synthetic Microsource
      [01502103]
  • 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




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New