ChemSpider 2D Image | Dibenzo[a,l]pyrene | C24H14

Dibenzo[a,l]pyrene

  • Molecular FormulaC24H14
  • Average mass302.368 Da
  • Monoisotopic mass302.109558 Da
  • ChemSpider ID8765

More details:






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

191-30-0 [RN]
205-886-4 [EINECS]
DIBENZO(A,I)PYRENE
dibenzo(a,l)pyrene
Dibenzo[a,l]pyrene [Wiki]
Dibenzo[def,p]chrysene [ACD/Index Name]
dibenzopyrene
G3X629VE4A
MFCD00467035
More...

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

BCR096_FLUKA [DBID]
BRN 2054068 [DBID]
CCRIS 210 [DBID]
CHEBI:35861 [DBID]
HSDB 4029 [DBID]
NSC 90324 [DBID]
NSC90324 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Stability:

      Stable, but may be heat sensitive - keep cool.Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      Treat as potentially harmful. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      3086 (estimated with error: 174) NIST Spectra mainlib_292156, replib_253134
      3423 (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: 191300; 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):

      553 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; CAS no: 191300; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 48(2), 2004, 169-180.) NIST Spectra nist ri
      541.9 (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: 5 K/min; Start T: 60 C; End T: 320 C; End time: 20 min; Start time: 3 min; CAS no: 191300; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Sauvain, J.-J.; Duc, T.V., Approaches to identifying and quantifying polycyclic aromatic hydrocarbons of molecular weight 302 in diesel particulates, J. Sep. Sci., 27, 2004, 78-88.) NIST Spectra nist ri
      540.01 (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: 191300; 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
      538.21 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 191300; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Allen J.O.; Durant J.L.; Dookeran N.M.; Taghizadeh K.; Plummer E.F.; Lafleur A.L.; Sarofim A.F.; Smith K.A., Measurement of C24H14 polycyclic aromatic hydrocarbons associated with a size-segregated urban aerosol, Environ. Sci. Technol., 32, 1998, 1928-1932.) NIST Spectra nist ri
    • Retention Index (Linear):

      3468 (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: 191300; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 80.2±0.8 kJ/mol
Flash Point: 282.0±15.1 °C
Index of Refraction: 1.913
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 255538.53
ACD/KOC (pH 5.5): 258363.95
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 255538.53
ACD/KOC (pH 7.4): 258363.95
Polar Surface Area: 0 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 230.2±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) =  7.28
    Log Kow (Exper. database match) =  7.71
       Exper. Ref:  De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-011  (Modified Grain method)
    MP  (exp database):  233.5 deg C
    Subcooled liquid VP: 1.24E-008 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):  0.0002404
       log Kow used: 7.71 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2475e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-008  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (exp database)
  Log Kaw used:  -5.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0537
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7316  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7092  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0724
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7975
     BioHC Half-Life (days)     : 627.2661

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  3.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.104E+006
      Log Koc:  6.959 

 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 = 3.837 (BCF = 6875)
       log Kow used: 7.71 (expkow database)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.221E+004  hours   (3009 days)
    Half-Life from Model Lake : 7.879E+005  hours   (3.283E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0167          5.13         1000       
   Water     0.731           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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