ChemSpider 2D Image | Benzo[a]biphenylene | C16H10

Benzo[a]biphenylene

  • Molecular FormulaC16H10
  • Average mass202.251 Da
  • Monoisotopic mass202.078247 Da
  • ChemSpider ID14294516

More details:

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

Benzo[a]biphenylen [German] [ACD/IUPAC Name]
Benzo[a]biphenylene [ACD/Index Name] [ACD/IUPAC Name]
Benzo[a]biphénylène [French] [ACD/IUPAC Name]
252-47-1 [RN]
BENZO[A]BIPHENYLENE(6CI,7CI,8CI,9CI)
benzobiphenylene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 75.0±0.8 kJ/mol
Flash Point: 269.9±9.5 °C
Index of Refraction: 1.735
Molar Refractivity: 65.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.81
ACD/KOC (pH 5.5): 2237.62
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.81
ACD/KOC (pH 7.4): 2237.62
Polar Surface Area: 0 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 163.5±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000615 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):  6.609
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.591E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -1.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.295
      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)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0132
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2378
     BioHC Half-Life (days)     :  17.2899

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.082 Pa (0.000615 mm Hg)
  Log Koa (Koawin est  ): 6.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-005 
       Octanol/air (Koa) model:  4.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  3.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.5938 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.037 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.630001 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.178 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 2.735 (BCF = 542.8)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000358 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.777  hours
    Half-Life from Model Lake :      160.5  hours   (6.686 days)

 Removal In Wastewater Treatment:
    Total removal:              58.16  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    51.33  percent
    Total to Air:                6.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.086           0.603        1000       
   Water     16.8            360          1000       
   Soil      77.3            720          1000       
   Sediment  5.87            3.24e+003    0          
     Persistence Time: 445 hr

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