ChemSpider 2D Image | SF7875000 | C14H8O2

SF7875000

  • Molecular FormulaC14H8O2
  • Average mass208.212 Da
  • Monoisotopic mass208.052429 Da
  • ChemSpider ID6505

More details:



Featured data source



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

201-515-5 [EINECS]
84-11-7 [RN]
9,10-phenanthraquinone
9,10-Phenanthrendion [German] [ACD/IUPAC Name]
9,10-Phenanthrenedione [ACD/Index Name] [ACD/IUPAC Name]
9,10-Phénanthrènedione [French] [ACD/IUPAC Name]
9,10-Phenanthrenequinone
MFCD00001163 [MDL number]
phenanthrene-9,10-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

42L7BZ8H74 [DBID]
156507_ALDRICH [DBID]
275034_ALDRICH [DBID]
A1027/0048111 [DBID]
AI3-23739 [DBID]
AIDS121735 [DBID]
AIDS-121735 [DBID]
BRN 0608838 [DBID]
C03243 [DBID]
c0511 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      burnt-orange powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      26-57-60 Alfa Aesar A11762
      36-50 Alfa Aesar A11762
      9 Alfa Aesar A11762
      GHS07 Biosynth W-104124
      H315; H319; H335 Biosynth W-104124
      H400-H319 Alfa Aesar A11762
      IRRITANT Matrix Scientific 097772
      Irritant SynQuest 2618-1-17
      P261; P262 Biosynth Q-201551
      P261; P305+P351+P338 Biosynth W-104124
      P280-P273-P264-P305+P351+P338-P337+P313-P501a Alfa Aesar A11762
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11762
      Warning Biosynth W-104124
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11762
  • Gas Chromatography
    • Retention Index (Kovats):

      1956 (estimated with error: 57) NIST Spectra mainlib_229767, replib_113296, replib_196742
    • Retention Index (Lee):

      362.04 (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: 84117; 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
      360.3 (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: 84117; 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
      362.7 (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: 84117; 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
    • Retention Index (Normal Alkane):

      1873 (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: 84117; 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
      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: 84117; 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
      1935 (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: 84117; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 360.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 163.1±4.4 °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: 3.13
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.03
ACD/KOC (pH 5.5): 1357.31
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.03
ACD/KOC (pH 7.4): 1357.31
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) =  3.56
    Log Kow (Exper. database match) =  2.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-007  (Modified Grain method)
    MP  (exp database):  209 deg C
    BP  (exp database):  360 deg C
    Subcooled liquid VP: 7.63E-005 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):  21.71
       log Kow used: 2.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.5 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5064 mg/L
    Wat Sol (Exper. database match) =  7.50
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (exp database)
  Log Kaw used:  -6.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.5130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.0102 Pa (7.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  0.000736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.0556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1758 E-12 cm3/molecule-sec
      Half-Life =     1.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.4
      Log Koc:  2.364 

 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 = 1.240 (BCF = 17.39)
       log Kow used: 2.52 (expkow database)

 Volatilization from Water:
    Henry LC:  2.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.129E+005  hours   (1.304E+004 days)
    Half-Life from Model Lake : 3.414E+006  hours   (1.422E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0237          41.6         1000       
   Water     16              900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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