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ChemSpider 2D Image | 2H-benzo[cd]pyrene | C19H12

2H-benzo[cd]pyrene

  • Molecular FormulaC19H12
  • Average mass240.299 Da
  • Monoisotopic mass240.093903 Da
  • ChemSpider ID19896409

More details:





Date of deprecation: 12:52, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Olympicene Tautomer [REDIRECT]
2H-benzo[cd]pyrene

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

Density: 1.3±0.0 g/cm3
Boiling Point: 511.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 75.3±0.0 kJ/mol
Flash Point: 254.2±0.0 °C
Index of Refraction: 1.803
Molar Refractivity: 80.5±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6718.78
ACD/KOC (pH 5.5): 19105.82
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6718.78
ACD/KOC (pH 7.4): 19105.82
Polar Surface Area: 0 Å2
Polarizability: 31.9±0.0 10-24cm3
Surface Tension: 60.1±0.0 dyne/cm
Molar Volume: 187.7±0.0 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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-007  (Modified Grain method)
    Subcooled liquid VP: 9.32E-006 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):  0.02892
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.784E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -3.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.5433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0176
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1743
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.5587
     BioHC Half-Life (days)     : 3620.3274

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00124 Pa (9.32E-006 mm Hg)
  Log Koa (Koawin est  ): 9.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.000759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0802 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.0572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4503 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   758.159973 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.177 Min
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 3.678 (BCF = 4769)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.5  hours   (9.813 days)
    Half-Life from Model Lake :       2699  hours   (112.5 days)

 Removal In Wastewater Treatment:
    Total removal:              90.26  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.49  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000818        0.035        1000       
   Water     5.82            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  52.6            8.1e+003     0          
     Persistence Time: 2.08e+003 hr




                    

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