ChemSpider 2D Image | 6-Methylbenzo[a]pyrene | C21H14

6-Methylbenzo[a]pyrene

  • Molecular FormulaC21H14
  • Average mass266.336 Da
  • Monoisotopic mass266.109558 Da
  • ChemSpider ID16046

More details:

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

6-Methylbenzo[a]pyrene
2381-39-7 [RN]
6-methylbenzo(a)pyrene
6-Methylbenzo[pqr]tetraphen [German] [ACD/IUPAC Name]
6-Methylbenzo[pqr]tetraphene [ACD/IUPAC Name]
6-Méthylbenzo[pqr]tétraphène [French] [ACD/IUPAC Name]
Benzo[a]pyrene, 6-methyl- [ACD/Index Name]
219-179-3 [EINECS]
3-05-00-02529 [Beilstein]
31647-36-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2213526 [DBID]
CCRIS 1119 [DBID]

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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-005 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):  0.04958
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.281E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -1.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6207
   Biowin2 (Non-Linear Model)     :   0.3157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0026
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2134
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7093
     BioHC Half-Life (days)     :  51.2064

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  3.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.00295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 427.9182 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.997 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    73.885002 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     22.335 Min
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.278E+005
      Log Koc:  5.631 

 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 = 4.338 (BCF = 2.176e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000563 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.363  hours
    Half-Life from Model Lake :      173.5  hours   (7.23 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.59  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0046          0.23         1000       
   Water     2.52            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  64.7            8.1e+003     0          
     Persistence Time: 2.64e+003 hr

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