ChemSpider 2D Image | Benzo[a]perylene | C24H14

Benzo[a]perylene

  • Molecular FormulaC24H14
  • Average mass302.368 Da
  • Monoisotopic mass302.109558 Da
  • ChemSpider ID103111

More details:






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

191-85-5 [RN]
Benzo[a]perylen [German] [ACD/IUPAC Name]
Benzo[a]perylene [ACD/Index Name] [ACD/IUPAC Name]
Benzo[a]pérylène [French] [ACD/IUPAC Name]
1,2-Benzoperylene
11057-45-7 [RN]
19637-66-2 [RN]
Benzo(a)perylene
BENZO[A]PERYLENE|BENZO[A]PERYLENE
benzoperylene
  • Gas Chromatography
    • Retention Index (Lee):

      542.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 191855; 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
      537.04 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 350 C; Start time: 2 min; CAS no: 191855; Active phase: XTI-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Engkvist, O.; Borowski, P.; Bemgard, A.; Karlstrom, G.; Lindh, R.; Colmsjo, A., On the relation between retention indexes and the interaction between the solute and the column in gas-liquid chromatography, J. Chem. Inf. Comput. Sci., 36, 1996, 1153-1161.) 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): 7.51
ACD/BCF (pH 5.5): 303154.94
ACD/KOC (pH 5.5): 291977.38
ACD/LogD (pH 7.4): 7.51
ACD/BCF (pH 7.4): 303154.94
ACD/KOC (pH 7.4): 291977.38
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

 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):  1.15E-010  (Modified Grain method)
    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):  0.0005544
       log Kow used: 7.28 (estimated)
       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]:  8.253E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -5.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.770
      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  ): 12.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.991 

 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 = 4.420 (BCF = 2.628e+004)
       log Kow used: 7.28 (estimated)

 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:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0168          5.13         1000       
   Water     0.762           4.32e+003    1000       
   Soil      42.8            8.64e+003    1000       
   Sediment  56.4            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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