ChemSpider 2D Image | METHYLCHOLANTHRENE | C21H16

METHYLCHOLANTHRENE

  • Molecular FormulaC21H16
  • Average mass268.352 Da
  • Monoisotopic mass268.125214 Da
  • ChemSpider ID1611

More details:



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200-276-4 [EINECS]
214U33M1RL
3-Methyl-1,2-dihydrocyclopenta[ij]tetraphen [German] [ACD/IUPAC Name]
3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene [ACD/IUPAC Name]
3-Méthyl-1,2-dihydrocyclopenta[ij]tétraphène [French] [ACD/IUPAC Name]
3-Methylcholanthren [German]
3-Methylcholanthrene
56-49-5 [RN]
Benz[j]aceanthrylene, 1,2-dihydro-3-methyl- [ACD/Index Name]
METHYLCHOLANTHRENE [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

213942_ALDRICH [DBID]
442388_SUPELCO [DBID]
46434_RIEDEL [DBID]
AI3-50462 [DBID]
BRN 1913890 [DBID]
C14470 [DBID]
CCRIS 386 [DBID]
CHEBI:34342 [DBID]
HSDB 2942 [DBID]
KBio2_002481 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPR-MUS LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Treat as a possiblecarcinogen. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A pentacyclic <ital>ortho</ital>- and <ital>peri</ital>-fused polycyclic arene consisting of a dihydrocyclopenta[<ital>ij</ital>]tetraphene ring system with a methyl substituent at the 3-position. ChEBI CHEBI:34342
    • Drug Status:

      experimental Microsource [00330007]
    • Compound Source:

      coal tar Microsource [00330007]
  • Gas Chromatography
    • Retention Index (Kovats):

      2570 (estimated with error: 174) NIST Spectra mainlib_234216, replib_101250, replib_214796, replib_326046
      2959 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 56495; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q (100-120 mesh); Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Anreicherung und gas-chromatographische Profil-Analyse der polycyclischen aromatischen Kohlenwasserstoffe in Schmierol, Chromatographia, 9(1), 1976, 30-40., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 56495; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Polycyclic aromatic hydrocarbon profile analysis of high-protein foods, oils, and fats by gas chromatography, J. Ass. Offic. Anal. Chem, 58(4), 1975, 725-733.) NIST Spectra nist ri
      2911 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 50 m; Column type: Capillary; Start T: 270 C; CAS no: 56495; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Bestimmung des Gesamtgehaltes aller polycyclischen aromatischen Kohlenwasserstoffe in Luftstaub und Kraftfahrzeugabgas mit der Capillar-Gas-Chromatographie, Z. Anal. Chem., 261, 1972, 310-314.) NIST Spectra nist ri
    • Retention Index (Lee):

      469 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 56495; 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
      457.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 300 C; CAS no: 56495; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      467.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 56495; Active phase: SE-30; Substrate: Chromosorb W; Data type: Lee RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 270 C; CAS no: 56495; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      468.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 260 C; CAS no: 56495; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      468.69 (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: 310 C; Start time: 1 min; CAS no: 56495; 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
      468.88 (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: 310 C; Start time: 1 min; CAS no: 56495; 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
      462.09 (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: 56495; 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
      467.02 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 56495; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      471.16 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 56495; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      468.44 (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: 56495; 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 type: Capillary; CAS no: 56495; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2906 (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: 56495; 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
      2959 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 56495; Active phase: OV-101; Data type: Normal alkane RI; Authors: Kaliszan, R.; Lamparczyk, H., A Relationship between the Connectivity Indices and Retention Indices of Polycyclic Aromatic Hydrocarbons, J. Chromatogr. Sci., 16, 1978, 246-248.) NIST Spectra nist ri
      2920.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 56495; Active phase: SE-30; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59.) NIST Spectra nist ri
    • Retention Index (Linear):

      2877 (Program type: Complex; Column... (show more) class: Standard non-polar; Column type: Capillary; Description: 50C (2min) =>20C/min =>160C => 5C/min =>210C => 10C/min =>300C; CAS no: 56495; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 45(9), 1996, 825-835.) NIST Spectra nist ri
      2900 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 56495; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri
      2906 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 65 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 100 C; End T: 300 C; CAS no: 56495; Active phase: SE-52; Carrier gas: N2; Data type: Linear RI; Authors: Carugno, N.; Rossi, S., Evaluation of polynuclear hydrocarbons in cigarette smoke by glass capillary columns, J. Gas Chromatogr., , 1967, 103-106.) 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: 506.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 74.7±0.8 kJ/mol
Flash Point: 253.2±18.7 °C
Index of Refraction: 1.781
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39281.69
ACD/KOC (pH 5.5): 67624.55
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39281.69
ACD/KOC (pH 7.4): 67624.55
Polar Surface Area: 0 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 219.4±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) =  7.05
    Log Kow (Exper. database match) =  6.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    MP  (exp database):  180 deg C
    BP  (exp database):  280 @ 80 mm Hg deg C
    VP  (exp database):  4.30E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.47E-006 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):  0.004768
       log Kow used: 6.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0029 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D & SHIU,WY (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064959 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  MACKAY,D & SHIU,WY (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-006  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (exp database)
  Log Kaw used:  -3.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1265
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5527  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0822
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6381
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3913
     BioHC Half-Life (days)     : 246.2261

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.00532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6065 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+006
      Log Koc:  6.114 

 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 = 4.243 (BCF = 1.751e+004)
       log Kow used: 6.42 (expkow database)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3188  hours   (132.8 days)
    Half-Life from Model Lake : 3.492E+004  hours   (1455 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00583         1.27         1000       
   Water     1.1             4.32e+003    1000       
   Soil      43.2            8.64e+003    1000       
   Sediment  55.7            3.89e+004    0          
     Persistence Time: 9.92e+003 hr




                    

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