ChemSpider 2D Image | Dibenzopentalene | C16H10

Dibenzopentalene

  • Molecular FormulaC16H10
  • Average mass202.251 Da
  • Monoisotopic mass202.078247 Da
  • ChemSpider ID4936522

More details:

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

248-58-8 [RN]
Dibenzopentalene [Wiki]
Indeno[2,1-a]inden [German] [ACD/IUPAC Name]
Indeno[2,1-a]indene [ACD/Index Name] [ACD/IUPAC Name]
Indéno[2,1-a]indène [French] [ACD/IUPAC Name]
dibenzo[a,e]pentalene
Indeno[2,1-a]indene(6CI,7CI,8CI,9CI)
Indenoindene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.4±0.8 kJ/mol
Flash Point: 200.1±13.1 °C
Index of Refraction: 1.727
Molar Refractivity: 65.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8280.99
ACD/KOC (pH 5.5): 22189.79
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8280.99
ACD/KOC (pH 7.4): 22189.79
Polar Surface Area: 0 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 163.9±5.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000502 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):  4.954
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.070E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -3.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.5341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1947
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3346
     BioHC Half-Life (days)     : 2160.8738

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0669 Pa (0.000502 mm Hg)
  Log Koa (Koawin est  ): 7.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-005 
       Octanol/air (Koa) model:  1.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4469 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   Fraction sorbed to airborne particulates (phi): 0.00259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.659E+004
      Log Koc:  4.753 

 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 = 2.848 (BCF = 704)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.49  hours   (2.021 days)
    Half-Life from Model Lake :      648.3  hours   (27.01 days)

 Removal In Wastewater Treatment:
    Total removal:              61.87  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.97  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00196         0.0194       1000       
   Water     20.8            360          1000       
   Soil      69.1            720          1000       
   Sediment  10.1            3.24e+003    0          
     Persistence Time: 501 hr

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