ChemSpider 2D Image | Methylanthracene | C15H12

Methylanthracene

  • Molecular FormulaC15H12
  • Average mass192.256 Da
  • Monoisotopic mass192.093903 Da
  • ChemSpider ID11391

More details:






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

1-Methylanthracen [German] [ACD/IUPAC Name]
1-Methylanthracene [ACD/IUPAC Name]
1-Méthylanthracène [French] [ACD/IUPAC Name]
610-48-0 [RN]
Anthracene, 1-methyl- [ACD/Index Name]
Methylanthracene
1-Methylanthracene 10 ?g/mL in Cyclohexane
1-Methylanthracene 10 µg/mL in Cyclohexane
1-METHYLANTHRACENE|1-METHYLANTHRACENE
210-224-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

333573_ALDRICH [DBID]
CCRIS 2738 [DBID]
NSC 408204 [DBID]
NSC408204 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1896 (estimated with error: 55) NIST Spectra mainlib_133907, replib_70641, replib_118478, replib_155190
      1966 (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: 230 C; CAS no: 610480; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 230 C; CAS no: 610480; 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
    • Retention Index (Lee):

      322.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 610480; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      315.9 (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: 610480; 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
      316 (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: 610480; 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
      323.33 (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: 610480; 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: 610480; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 610480; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 1108(2), 2006, 279-284.) NIST Spectra nist ri
      343.34 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 8 0C/min -> 120 0C (3 min) ^ 10 0C/min -> 230 0C; CAS no: 610480; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Cheng, D.-X.; Liu, B.-X.; Sun, Y.-A.; Xie, B.; Zhang, H.-L., rapid analysis of pyrolysis products of cholesterol by GC-MS assited with boiling point - Lee retention index, journal of Instrumental Analysis - Fenxi ceshi xuebao, 24(6), 2005, 85-88.) NIST Spectra nist ri
      303 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 610480; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      323.38 (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: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 610480; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      322.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 130 C; End T: 260 C; End time: 40 min; CAS no: 610480; Active phase: SE-54; Carrier gas: He; Data type: Lee RI; Authors: Ivanov, V.I.; Golovko, A.K., Investigation of the composition of petroleum anthracene hydrocarbons, Pet. Chem. USSR (Engl. Transl.), 34(6), 1994, 504-512, In original 518-526.) NIST Spectra nist ri
      323.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 610480; Active phase: DB-5; Data type: Lee RI; Authors: Palmentier, J.-P.F.; Britten, A.J.; Charbonneau, G.M.; Karasek, F.W., Determination of polycyclic aromatic hydrocarbons in lubricating oil base stocks using high-performance liquid chromatography and gas chromatography-mass spectrometry, J. Chromatogr., 469, 1989, 241-251.) NIST Spectra nist ri
      327.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 250 C; CAS no: 610480; Active phase: DB-5; Carrier gas: Helium; Data type: Lee RI; Authors: Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 62, 1984, 2140-2145.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1966 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 610480; 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
    • Retention Index (Linear):

      1920.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 610480; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri
      1934.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 610480; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 610480; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1959.3 (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; CAS no: 610480; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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; CAS no: 610480; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1976.3 (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: 40 C; End T: 310 C; CAS no: 610480; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 40 C; End T: 310 C; CAS no: 610480; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 363.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.5±0.8 kJ/mol
Flash Point: 157.5±12.8 °C
Index of Refraction: 1.694
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5391.44
ACD/KOC (pH 5.5): 16320.98
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5391.44
ACD/KOC (pH 7.4): 16320.98
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 173.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.089  (Modified Grain method)
    MP  (exp database):  85.5 deg C
    BP  (exp database):  199.5 deg C
    Subcooled liquid VP: 0.338 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):  0.2467
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-005  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.126E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -2.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7107
   Biowin2 (Non-Linear Model)     :   0.7018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2556
   Biowin6 (MITI Non-Linear Model):   0.1630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3946
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2937
     BioHC Half-Life (days)     : 196.6508

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  45.1 Pa (0.338 mm Hg)
  Log Koa (Koawin est  ): 7.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-008 
       Octanol/air (Koa) model:  8.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  0.000657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5599 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 3.067 (BCF = 1167)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.04  hours   (1.293 days)
    Half-Life from Model Lake :      454.9  hours   (18.95 days)

 Removal In Wastewater Treatment:
    Total removal:              74.06  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.09  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0978          2.46         1000       
   Water     11.8            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  21.2            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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