ChemSpider 2D Image | Benzo[1,2-b:4,5-b']bisbenzofuran | C18H10O2

Benzo[1,2-b:4,5-b']bisbenzofuran

  • Molecular FormulaC18H10O2
  • Average mass258.271 Da
  • Monoisotopic mass258.068085 Da
  • ChemSpider ID539677

More details:






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

208-37-7 [RN]
Benzo[1,2-b:4,5-b']bisbenzofuran
Benzo[b][1]benzofuro[2,3-f][1]benzofuran [ACD/IUPAC Name]
Benzo[b][1]benzofuro[2,3-f][1]benzofuran [German] [ACD/IUPAC Name]
Benzo[b][1]benzofuro[2,3-f][1]benzofurane [French] [ACD/IUPAC Name]
Dibenzo[d,d']benzo[1,2-b:4,5-b']difuran [ACD/Index Name]
1,1':4',1''-Terphenyl, 2,2':5',2''-diepoxy-
1,1':4',1''-Terphenyl, 2,2':5',2''-dioxido-
2,2':5',2''-Diepoxy-1,1':4',1''-terphenyl
2,2':5',2''-Diepoxy-p-terphenyl
More...

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): 5.39
ACD/BCF (pH 5.5): 7391.56
ACD/KOC (pH 5.5): 20456.53
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7391.56
ACD/KOC (pH 7.4): 20456.53
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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.01008
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-007  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.079E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -4.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4164
   Biowin6 (MITI Non-Linear Model):   0.2528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2378
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1368 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.707E+005
      Log Koc:  5.887 

 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 = 4.001 (BCF = 1.003e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      486.7  hours   (20.28 days)
    Half-Life from Model Lake :       5444  hours   (226.8 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.226           19.5         1000       
   Water     3.52            900          1000       
   Soil      36.5            1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 2.71e+003 hr




                    

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