ChemSpider 2D Image | Tetraphen-7,12-dion | C18H10O2

Tetraphen-7,12-dion

  • Molecular FormulaC18H10O2
  • Average mass258.271 Da
  • Monoisotopic mass258.068085 Da
  • ChemSpider ID16332

More details:






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

1,2-Benzanthraquinone
219-693-8 [EINECS]
2498-66-0 [RN]
7,12-Tetraphendion [German] [ACD/IUPAC Name]
7,12-Tetraphenedione [ACD/IUPAC Name]
7,12-Tétraphènedione [French] [ACD/IUPAC Name]
Benz(a)anthracene-7,12-dione
Benz[a]anthracene-7,12-dione [ACD/Index Name]
Tetraphen-7,12-dion
Tetraphene-7,12-dione
More...

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

BL89U5YZBK [DBID]
222216_ALDRICH [DBID]
45768_RIEDEL [DBID]
BRN 2052941 [DBID]
C.I. 59000 [DBID]
NSC 7961 [DBID]
NSC7961 [DBID]
UNII:BL89U5YZBK [DBID]
UNII-BL89U5YZBK [DBID]
ZINC03861589 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16593
      IRRITANT Matrix Scientific 097392
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16593
  • Gas Chromatography
    • Retention Index (Kovats):

      2384 (estimated with error: 174) NIST Spectra mainlib_233170, replib_101274
    • Retention Index (Lee):

      416.46 (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: 2498660; 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
      419.09 (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: 2498660; 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
      416.8 (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: 2498660; 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
      429.37 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; CAS no: 2498660; Active phase: HP-5 MS; Phase thickness: 0.33 um; Data type: Lee RI; Authors: zu Reckendorf, R.M., Pattern change of several polycyclic aromatic furans and analogous thiophenes on oxidative pyrolysis of pitches in flue gases, and the relevance to their quantitative analysis, Chromatographia, 58(1/2), 2003, 103-113.) NIST Spectra nist ri
      417.89 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; CAS no: 2498660; Active phase: HP-5 MS; Phase thickness: 0.33 um; Data type: Lee RI; Authors: zu Reckendorf, R.M., Pattern change of several polycyclic aromatic furans and analogous thiophenes on oxidative pyrolysis of pitches in flue gases, and the relevance to their quantitative analysis, Chromatographia, 58(1/2), 2003, 103-113.) NIST Spectra nist ri
      417.46 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (2 min) ^ 4 0C/min -> 230 0C ^ 3 0C/min -> 320 0C (6 min); CAS no: 2498660; Active phase: HP Ultra 2; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Lee RI; Authors: zu Reckendorf, R.M., Phenyl-substituted polycyclic aromatic compounds as intermediate products during pyrolitic reactions involving coal tars, pitches and related materials, Chromatographia, 52(1/2), 2000, 67-76.) NIST Spectra nist ri
      417.9 (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: 2498660; 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
      417.26 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2498660; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2520 (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: 2498660; 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
      2479 (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: 2498660; 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: 472.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 175.5±17.4 °C
Index of Refraction: 1.723
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1417.26
ACD/KOC (pH 5.5): 6272.01
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1417.26
ACD/KOC (pH 7.4): 6272.01
Polar Surface Area: 34 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 193.2±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) =  4.52
    Log Kow (Exper. database match) =  4.40
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-008  (Modified Grain method)
    MP  (exp database):  169-171 deg C
    Subcooled liquid VP: 1.19E-006 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):  0.2885
       log Kow used: 4.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.570E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (exp database)
  Log Kaw used:  -7.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6382
   Biowin2 (Non-Linear Model)     :   0.1730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.1128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9020
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0487 E-12 cm3/molecule-sec
      Half-Life =     1.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2106
      Log Koc:  3.323 

 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 = 1.848 (BCF = 70.47)
       log Kow used: 4.40 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+006  hours   (1.265E+005 days)
    Half-Life from Model Lake : 3.311E+007  hours   (1.38E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00385         28.4         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.13            8.1e+003     0          
     Persistence Time: 1.96e+003 hr




                    

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