ChemSpider 2D Image | 1-METHYLBENZO[A]PYRENE | C21H14

1-METHYLBENZO[A]PYRENE

  • Molecular FormulaC21H14
  • Average mass266.336 Da
  • Monoisotopic mass266.109558 Da
  • ChemSpider ID35304

More details:

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

1-Methylbenzo(a)pyrene
1-METHYLBENZO[A]PYRENE
1-Methylbenzo[pqr]tetraphen [German] [ACD/IUPAC Name]
1-Methylbenzo[pqr]tetraphene [ACD/IUPAC Name]
1-Méthylbenzo[pqr]tétraphène [French] [ACD/IUPAC Name]
40568-90-9 [RN]
Benzo[a]pyrene, 1-methyl- [ACD/Index Name]
1-Methylbenzopyrene
1-Methyl-BP
25167-89-9 [RN]
More...

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

BRN 2112042 [DBID]
CCRIS 2435 [DBID]
  • Gas Chromatography

    • Retention Index (Lee):

      473.7 (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: 40568909; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 479.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 71.5±0.8 kJ/mol
Flash Point: 236.7±13.7 °C
Index of Refraction: 1.853
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 65683.35
ACD/KOC (pH 5.5): 97704.68
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 65683.35
ACD/KOC (pH 7.4): 97704.68
Polar Surface Area: 0 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 212.4±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 3.83E-007 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):  0.003076
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-007  atm-m3/mole
   Group Method:   2.18E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -4.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0181
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7364  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6927  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0516
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5854
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2091
     BioHC Half-Life (days)     : 161.8280

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.11E-005 Pa (3.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0587 
       Octanol/air (Koa) model:  0.0307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.711 

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

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+006
      Log Koc:  6.114 

 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 = 4.425 (BCF = 2.663e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4385  hours   (182.7 days)
    Half-Life from Model Lake : 4.797E+004  hours   (1999 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.00828         1.96         1000       
   Water     0.943           4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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