BENZANTHRONE

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  176 °C TCI
  
  176 °C TCI B0019

Miscellaneous

Appearance:

light yellow powder OU Chemical Safety Data (No longer updated) More details
Stability:

Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
Toxicity:

IPR-RAT LD50 1500 mg kg-1, IPR-MUS LD50 290 mg kg-1 OU Chemical Safety Data (No longer updated) More details

Safety:

Gas Chromatography

Retention Index (Kovats):

2093 (estimated with error: 174) NIST Spectra mainlib_231646, replib_10998, replib_261812, replib_155504

417.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 82053; 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

404.39 (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: 82053; 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

404.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 82053; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri

405.44 (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: 82053; 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

404.72 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>15C/min =>180C =>5C/min =>280C (10min); CAS no: 82053; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 39, 2005, 2839-2850.) NIST Spectra nist ri

403.6 (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: 82053; 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

404.64 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 82053; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri

404.85 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 82053; 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

405 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 82053; 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., 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: 82053; 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

405.59 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 82053; 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

409 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 82053; 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

404.9 (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: 82053; 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

407 (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: 82053; 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):

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	436.2±12.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	69.3±3.0 kJ/mol
Flash Point:	196.1±14.5 °C
Index of Refraction:	1.735
Molar Refractivity:	71.8±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	4.81
ACD/LogD (pH 5.5):	4.74
ACD/BCF (pH 5.5):	2349.56
ACD/KOC (pH 5.5):	9006.33
ACD/LogD (pH 7.4):	4.74
ACD/BCF (pH 7.4):	2349.56
ACD/KOC (pH 7.4):	9006.33
Polar Surface Area:	17 Å²
Polarizability:	28.5±0.5 10^-24cm³
Surface Tension:	58.3±3.0 dyne/cm
Molar Volume:	178.9±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) =  4.73
    Log Kow (Exper. database match) =  4.81
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-007  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 6.96E-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):  0.1837
       log Kow used: 4.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (exp database)
  Log Kaw used:  -5.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6448
   Biowin2 (Non-Linear Model)     :   0.3287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2270
   Biowin6 (MITI Non-Linear Model):   0.1104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5101
 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):  0.000928 Pa (6.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.00586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0039 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+004
      Log Koc:  4.087 

 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 = 2.164 (BCF = 145.8)
       log Kow used: 4.81 (expkow database)

 Volatilization from Water:
    Henry LC:  6.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+004  hours   (560.1 days)
    Half-Life from Model Lake : 1.468E+005  hours   (6116 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.214           14.3         1000       
   Water     11.1            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  16.7            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site

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More details:

Experimental Melting Point:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

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