ChemSpider 2D Image | 2048519 | C19H14

2048519

  • Molecular FormulaC19H14
  • Average mass242.314 Da
  • Monoisotopic mass242.109543 Da
  • ChemSpider ID18309

More details:






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

2048519
3697-24-3 [RN]
5-Methylchrysen [German] [ACD/IUPAC Name]
5-Methylchrysene [ACD/IUPAC Name]
5-Méthylchrysène [French] [ACD/IUPAC Name]
Chrysene, 5-methyl- [ACD/Index Name]
MFCD00215919
[3697-24-3]
003697-24-3 [RN]
5-Methyl Chrysene
More...

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

O66195MC8L [DBID]
BCR081R_FLUKA [DBID]
BRN 2048519 [DBID]
CCRIS 387 [DBID]
HSDB 6979 [DBID]
NSC 407620 [DBID]
NSC407620 [DBID]
UNII:O66195MC8L [DBID]
UNII-O66195MC8L [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2324 (estimated with error: 174) NIST Spectra mainlib_58830, replib_11695
    • Retention Index (Lee):

      419.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; CAS no: 3697243; Active phase: OV-101; Carrier gas: N2; Data type: Lee RI; Authors: Grimmer. G.; Bohnke, H.; Glaser, A., Polyscyclische aromatische Kohlen-wasserstoffe im Abgas von Kraftfahrzeugen, Erdol und Kohle., 30(9), 1977, 411-417.) NIST Spectra nist ri
      418.67 (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: 3697243; 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
      419 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 0C ^ 7 0C/min -> 280 0C (2 min) ^ 7 0C/min -> 300 0C (2 min); CAS no: 3697243; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Brack, W.; Schirmer, K., Effect-directed identification of oxygen and sulfur heterocycles as major polycyclic aromatic cytochrome P4501A-inducers in a contaminated sedimet, Environ. Sci. Technol., 37, 2003, 3062-3070.) NIST Spectra nist ri
      420.4 (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: 3697243; 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
      419.68 (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: 3697243; 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 diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 3697243; Active phase: DB-5; Data type: Lee RI; Authors: Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 398, 1987, 227-237.) NIST Spectra nist ri
      420.01 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 3697243; Active phase: DB-5; Data type: Lee RI; Authors: Naikwadi, K.P.; Charbonneau, G.M.; Karasek, F.W.; Clement, R.E., Separation and Identification of Organic Compounds in Air Particulate Extracts by High-Performance Liquid Chromatography and Gas Chromatography-Mass Spectrometry, J. Chromatogr., 398, 1987, 227-237.) NIST Spectra nist ri
      420.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 3697243; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2577.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; CAS no: 3697243; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Grimmer. G.; Bohnke, H.; Glaser, A., Polyscyclische aromatische Kohlen-wasserstoffe im Abgas von Kraftfahrzeugen, Erdol und Kohle., 30(9), 1977, 411-417.) 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: 449.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 68.1±0.8 kJ/mol
Flash Point: 217.8±13.7 °C
Index of Refraction: 1.748
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29824.66
ACD/KOC (pH 5.5): 55524.59
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29824.66
ACD/KOC (pH 7.4): 55524.59
Polar Surface Area: 0 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 208.1±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-007  (Modified Grain method)
    MP  (exp database):  118 deg C
    Subcooled liquid VP: 4.54E-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):  0.0133
       log Kow used: 6.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.065 mg/L (27 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  0.062 mg/L (27 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068891 mg/L
    Wat Sol (Exper. database match) =  0.07
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  0.06
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-006  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -3.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0296
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7895  (months      )
   Biowin4 (Primary Survey Model) :   2.7274  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1231
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5854
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1204
     BioHC Half-Life (days)     : 131.9476

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000605 Pa (4.54E-006 mm Hg)
  Log Koa (Koawin est  ): 9.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.0927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6659 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.903E+005
      Log Koc:  5.591 

 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 = 3.973 (BCF = 9388)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      481.3  hours   (20.05 days)
    Half-Life from Model Lake :       5381  hours   (224.2 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0236          1.96         1000       
   Water     2.81            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  60.9            1.3e+004     0          
     Persistence Time: 3.86e+003 hr




                    

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