ChemSpider 2D Image | 2051201 | C22H14

2051201

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID8821

More details:






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

2051201
205-928-1 [EINECS]
224-41-9 [RN]
224-419-5 [EINECS]
Benzo[m]tetraphen [German] [ACD/IUPAC Name]
Benzo[m]tetraphene [ACD/IUPAC Name]
Benzo[m]tétraphène [French] [ACD/IUPAC Name]
Dibenz(a,j)anthracene
Dibenz[a,j]anthracene [ACD/Index Name]
MFCD00215859
More...

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

M477C74UCX [DBID]
BCR095_FLUKA [DBID]
BRN 2051201 [DBID]
CCRIS 1877 [DBID]
NSC 90321 [DBID]
NSC90321 [DBID]
UNII:M477C74UCX [DBID]
UNII-M477C74UCX [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2761 (estimated with error: 174) NIST Spectra mainlib_105892
      3063 (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: 224419; 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: 3 m; Column type: Packed; Start T: 250 C; CAS no: 224419; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Rudenko, B.A.; Bulychova, Z.Yu.; Topunov, V.N.; Itsikson, L.B., Regularities in changes of retention indices for polycyclic aromatic hydrocarbons depending on their structure and polarity of stationary phase, Zh. Anal. Khim., 39(4), 1984, 700-706.) NIST Spectra nist ri
    • Retention Index (Lee):

      489.3 (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: 224419; 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
      490.89 (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: 224419; 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
      489.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 224419; 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
      487.53 (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: 224419; 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
      488.81 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 224419; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3066.9 (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: 224419; 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
    • Retention Index (Linear):

      3078 (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: 224419; 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: 524.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 76.9±0.8 kJ/mol
Flash Point: 264.5±15.1 °C
Index of Refraction: 1.812
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 100835.95
ACD/KOC (pH 5.5): 132790.36
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 100835.95
ACD/KOC (pH 7.4): 132790.36
Polar Surface Area: 0 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 225.9±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) =  6.70
    Log Kow (Exper. database match) =  6.75
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  7.11
       Exper. Ref:  De Voogt,P et al. (1990)
    Log Kow (Exper. database match) =  6.54
       Exper. Ref:  Helweg,C et al. (1997a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    MP  (exp database):  269.5 deg C
    BP  (exp database):  524 deg C
    VP  (exp database):  9.55E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 2.5E-007 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):  0.003304
       log Kow used: 6.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.00249 mg/L (25 deg C)
        Exper. Ref:  HASSETT,JJ ET AL. (1980)
     Water Sol (Exper. database match) =  0.00103 mg/L (25 deg C)
        Exper. Ref:  SHAW,DG (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  HASSETT,JJ ET AL. (1980)
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  SHAW,DG (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-007  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (exp database)
  Log Kaw used:  -4.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7847  (months      )
   Biowin4 (Primary Survey Model) :   2.7439  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7088
     BioHC Half-Life (days)     : 511.4459

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.0426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0000 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 4.336 (BCF = 2.167e+004)
       log Kow used: 6.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7943  hours   (331 days)
    Half-Life from Model Lake : 8.679E+004  hours   (3616 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0414          5.13         1000       
   Water     1.84            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.6e+003 hr




                    

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