ChemSpider 2D Image | Benzo[2,1-b:3,4-b']bisbenzofuran | C18H10O2

Benzo[2,1-b:3,4-b']bisbenzofuran

  • Molecular FormulaC18H10O2
  • Average mass258.271 Da
  • Monoisotopic mass258.068085 Da
  • ChemSpider ID539671

More details:

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

Benzo[2,1-b:3,4-b']bisbenzofuran
Benzo[b][1]benzofuro[3,2-g][1]benzofuran [ACD/IUPAC Name]
Benzo[b][1]benzofuro[3,2-g][1]benzofuran [German] [ACD/IUPAC Name]
Benzo[b][1]benzofuro[3,2-g][1]benzofurane [French] [ACD/IUPAC Name]
Dibenzo[d,d']benzo[1,2-b:6,5-b']difuran [ACD/Index Name]
222-23-1 [RN]
BENZO[2,1-B:3,4-B']BISBENZOFURAN(7CI,8CI,9CI)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 244.7±8.0 °C
Index of Refraction: 1.805
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8845.59
ACD/KOC (pH 5.5): 23262.55
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8845.59
ACD/KOC (pH 7.4): 23262.55
Polar Surface Area: 26 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 191.5±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.01947
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -4.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7565
   Biowin2 (Non-Linear Model)     :   0.8305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2212
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0598
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.00904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.42 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1333 E-12 cm3/molecule-sec
      Half-Life =     0.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.868E+005
      Log Koc:  5.896 

 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 = 3.744 (BCF = 5542)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2408  hours   (100.3 days)
    Half-Life from Model Lake : 2.641E+004  hours   (1100 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.221           18.2         1000       
   Water     4.97            900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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