ChemSpider 2D Image | 5,8-Dihydroxy-3-methylnaphtho[2,3-c]furan-4(9H)-one | C13H10O4

5,8-Dihydroxy-3-methylnaphtho[2,3-c]furan-4(9H)-one

  • Molecular FormulaC13H10O4
  • Average mass230.216 Da
  • Monoisotopic mass230.057907 Da
  • ChemSpider ID117293

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

150045-18-4 [RN]
5,8-DIHYDROXY-3-METHYL-4H,9H-NAPHTHO[2,3-C]FURAN-4-ONE
5,8-Dihydroxy-3-methylnaphtho[2,3-c]furan-4(9H)-on [German] [ACD/IUPAC Name]
5,8-Dihydroxy-3-methylnaphtho[2,3-c]furan-4(9H)-one [ACD/IUPAC Name]
5,8-Dihydroxy-3-méthylnaphto[2,3-c]furan-4(9H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-4(9H)-one, 5,8-dihydroxy-3-methyl- [ACD/Index Name]
5,8-Dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone
5,8-DIHYDROXY-3-METHYL-4-(9H)-NAPHTHO[2,3-C]FURANONE
5,8-Dihydroxy-3-methyl-9H-naphtho[2,3-c]furan-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1240928/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MS 444 [DBID]
MS-444 [DBID]
NChemBio.2007.14-comp2 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 448.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 225.2±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.21
    ACD/KOC (pH 5.5): 927.48
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 82.95
    ACD/KOC (pH 7.4): 783.41
    Polar Surface Area: 71 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 158.5±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-008  (Modified Grain method)
    Subcooled liquid VP: 7.4E-007 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):  5.345
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  736.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9857
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2838
   Biowin6 (MITI Non-Linear Model):   0.1459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1742
 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):  9.87E-005 Pa (7.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  3.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7801 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4770
      Log Koc:  3.679 

 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 = 1.367 (BCF = 23.28)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.528E+007  hours   (3.137E+006 days)
    Half-Life from Model Lake : 8.213E+008  hours   (3.422E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000204        1.55         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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