ChemSpider 2D Image | Dibenzo(b,ghi)fluoranthene | C22H12

Dibenzo(b,ghi)fluoranthene

  • Molecular FormulaC22H12
  • Average mass276.331 Da
  • Monoisotopic mass276.093903 Da
  • ChemSpider ID4936128

More details:

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

203-25-8 [RN]
Dibenzo(b,ghi)fluoranthene
DIBENZO[B,GHI]FLUORANTHENE
Indeno(4,3,2,1-cdef)chrysene
Indeno[4,3,2,1-cdef]chrysen [German] [ACD/IUPAC Name]
Indeno[4,3,2,1-cdef]chrysene [ACD/Index Name] [ACD/IUPAC Name]
Indéno[4,3,2,1-cdef]chrysène [French] [ACD/IUPAC Name]
Indeno[7,1,2,3-cdef]chrysene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.6±0.8 kJ/mol
Flash Point: 247.2±13.7 °C
Index of Refraction: 2.009
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 75347.20
ACD/KOC (pH 5.5): 107791.66
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75347.20
ACD/KOC (pH 7.4): 107791.66
Polar Surface Area: 0 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 200.4±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    MP  (exp database):  163.6 deg C
    BP  (exp database):  536 deg C
    Subcooled liquid VP: 3.33E-009 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):  0.002491
       log Kow used: 6.70 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.00019 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018229 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
   Exper Database: 3.48E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -4.847  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0413
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7892  (months      )
   Biowin4 (Primary Survey Model) :   2.7468  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0114
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5431
     BioHC Half-Life (days)     : 349.2222

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.44E-007 Pa (3.33E-009 mm Hg)
  Log Koa (Koawin est  ): 11.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76 
       Octanol/air (Koa) model:  0.0865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0540 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 4.457 (BCF = 2.862e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2798  hours   (116.6 days)
    Half-Life from Model Lake : 3.067E+004  hours   (1278 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0346          4.14         1000       
   Water     1.7             1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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