ChemSpider 2D Image | 5-Hydroxynaphtho[2,3-b]furan-4,9-dione | C12H6O4

5-Hydroxynaphtho[2,3-b]furan-4,9-dione

  • Molecular FormulaC12H6O4
  • Average mass214.174 Da
  • Monoisotopic mass214.026611 Da
  • ChemSpider ID158243

More details:

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

5-Hydroxynaphtho[2,3-b]furan-4,9-dion [German] [ACD/IUPAC Name]
5-Hydroxynaphtho[2,3-b]furan-4,9-dione [ACD/IUPAC Name]
5-Hydroxynaphto[2,3-b]furane-4,9-dione [French] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-4,9-dione, 5-hydroxy- [ACD/Index Name]
5-HYDROXY-4H,9H-NAPHTHO[2,3-B]FURAN-4,9-DIONE
88497-92-1 [RN]
Naphtho(2,3-b)furan-4,9-dione, 5-hydroxy-
NAPHTHO[2,3-B]FURAN-4,9-DIONE,5-HYDROXY-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 400.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 195.7±25.1 °C
Index of Refraction: 1.677
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 110.09
ACD/KOC (pH 5.5): 983.26
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 15.05
ACD/KOC (pH 7.4): 134.40
Polar Surface Area: 68 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 140.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-007  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  47.62
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.4925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4158
   Biowin6 (MITI Non-Linear Model):   0.2888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3441
 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):  0.000868 Pa (6.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.00832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.4 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6010 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.5
      Log Koc:  2.221 

 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 = 0.588 (BCF = 3.87)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+006  hours   (8.603E+004 days)
    Half-Life from Model Lake : 2.252E+007  hours   (9.385E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00371         5.51         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.192           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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