ChemSpider 2D Image | Anthrone | C14H10O

Anthrone

  • Molecular FormulaC14H10O
  • Average mass194.229 Da
  • Monoisotopic mass194.073166 Da
  • ChemSpider ID6751

More details:



Featured data source



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

9(10H)-Anthracenon [German] [ACD/IUPAC Name]
9(10H)-Anthracenone [ACD/Index Name] [ACD/IUPAC Name]
9(10H)-Anthracénone [French] [ACD/IUPAC Name]
90-44-8 [RN]
Anthracen-9(10H)-one
Anthrone [Wiki]
(10H)-9-Anthracenone
[90-44-8]
10H-Anthracen-9-one
10-hydroanthracen-9-one
More...

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

10740_FLUKA [DBID]
319899_SIAL [DBID]
A1631_SIAL [DBID]
AI3-11256 [DBID]
AP-065/41069590 [DBID]
CCRIS 3175 [DBID]
CHEBI:33835 [DBID]
HSDB 2158 [DBID]
NSC 1965 [DBID]
NSC1965 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      156 °C TCI A0509
      155-158 °C Alfa Aesar
      153-160 °C Alfa Aesar
      155-158 °C Oxford University Chemical Safety Data (No longer updated) More details
      156.5 °C Jean-Claude Bradley Open Melting Point Dataset 15586
      155 °C Jean-Claude Bradley Open Melting Point Dataset 20959
      157 °C Jean-Claude Bradley Open Melting Point Dataset 6396
      156 °C Biosynth A-8100
      155-158 °C Alfa Aesar 30739
      153-160 °C Alfa Aesar A19118
    • Experimental Solubility:

      Soluble in alcohol, benzene, and hot NaOH solutions. Insoluble in water Alfa Aesar A19118
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white to light yellow crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar 30739, A19118
      36/37/38 Alfa Aesar 30739, A19118
      CAUTION: May irritate skin and eyes Alfa Aesar 30739
      GHS07 Biosynth A-8100
      H315; H319; H335 Biosynth A-8100
      H315-H319-H335 Alfa Aesar 30739, A19118
      Irritant SynQuest 2617-1-00
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth A-8100
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 30739, A19118
      Safety glasses. Avoid dust formation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 30739, A19118
      Warning Biosynth A-8100
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19118
      Xi Abblis Chemicals AB1002693
  • Gas Chromatography
    • Retention Index (Kovats):

      1785 (estimated with error: 57) NIST Spectra mainlib_228511, replib_61195, replib_190083
    • Retention Index (Lee):

      332.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90448; 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
      298.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 90448; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      297 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 90448; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      328.09 (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: 90448; 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
      331 (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: 90448; 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
      330.1 (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: 90448; 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
      330.53 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 90448; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 285 C; CAS no: 90448; Active phase: SE-52; Data type: Lee RI; Authors: Boenke, A.; Ballschmiter, K., Fused quinones as retention index marker in high resolution gas chromatography with electron-capture detection (HRGC/ECD) of oxidized aromatic compounds, Fresenius J. Anal. Chem., 327, 1987, 44-45.) NIST Spectra nist ri
      331.39 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 90448; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) 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: 90448; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 150.3±17.3 °C
Index of Refraction: 1.640
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 544.84
ACD/KOC (pH 5.5): 3163.93
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 544.84
ACD/KOC (pH 7.4): 3163.93
Polar Surface Area: 17 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 162.6±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) =  3.81
    Log Kow (Exper. database match) =  3.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-005  (Modified Grain method)
    MP  (exp database):  155 deg C
    Subcooled liquid VP: 0.000389 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.721
       log Kow used: 3.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (exp database)
  Log Kaw used:  -4.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7166
   Biowin2 (Non-Linear Model)     :   0.5926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.1960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4410
 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):  0.0519 Pa (0.000389 mm Hg)
  Log Koa (Koawin est  ): 8.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-005 
       Octanol/air (Koa) model:  3.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7674 E-12 cm3/molecule-sec
      Half-Life =     1.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 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 = 1.278 (BCF = 18.98)
       log Kow used: 3.66 (expkow database)

 Volatilization from Water:
    Henry LC:  7.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1040  hours   (43.31 days)
    Half-Life from Model Lake : 1.146E+004  hours   (477.4 days)

 Removal In Wastewater Treatment:
    Total removal:              17.25  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.99  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.726           26.3         1000       
   Water     16.9            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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