ChemSpider 2D Image | Naphtho[2,3-b]furan-4,9-dione | C12H6O3

Naphtho[2,3-b]furan-4,9-dione

  • Molecular FormulaC12H6O3
  • Average mass198.174 Da
  • Monoisotopic mass198.031693 Da
  • ChemSpider ID72039

More details:

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

Naphtho[2,3-b]furan-4,9-dion [German] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-4,9-dione [ACD/Index Name] [ACD/IUPAC Name]
Naphto[2,3-b]furane-4,9-dione [French] [ACD/IUPAC Name]
4H,9H-NAPHTHO[2,3-B]FURAN-4,9-DIONE
5656-82-6 [RN]
Avicequinone B
avicequinone-B
benzo[f][1]benzofuran-4,9-dione
Furan, 2,3-(1,2-phenylenedicarbonyl)-
MFCD18448964
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 359.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 169.3±12.0 °C
Index of Refraction: 1.638
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.56
ACD/KOC (pH 5.5): 492.84
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.56
ACD/KOC (pH 7.4): 492.84
Polar Surface Area: 47 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 141.9±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  27.16
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -6.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.3293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4073
   Biowin6 (MITI Non-Linear Model):   0.3084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5203
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 9.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.0428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4046 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.7
      Log Koc:  2.003 

 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 = 0.359 (BCF = 2.286)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+005  hours   (1.083E+004 days)
    Half-Life from Model Lake : 2.837E+006  hours   (1.182E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0246          7.46         1000       
   Water     16.8            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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