ChemSpider 2D Image | Fonsecin | C15H14O6

Fonsecin

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID187517

More details:

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

2,3-Dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one
2,5,8-Trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-on [German] [ACD/IUPAC Name]
2,5,8-Trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one [ACD/IUPAC Name]
2,5,8-Trihydroxy-6-méthoxy-2-méthyl-2,3-dihydro-4H-benzo[g]chromén-4-one [French] [ACD/IUPAC Name]
3748-39-8 [RN]
4H-Naphtho(2,3-b)pyran-4-one, 2,3-dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-
4H-Naphtho[2,3-b]pyran-4-one, 2,3-dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl- [ACD/Index Name]
Fonsecin
2,3-Dihydro-2,5,8-trihydroxy-6-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one, 9CI
2,5,8-TRIHYDROXY-6-METHOXY-2-METHYL-2H,3H,4H-NAPHTHO[2,3-B]PYRAN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A naphtho-<locant>gamma</locant>-pyrone that is 2,3-dihydro-4<element>H</element>-benzo[<ital>g</ital>]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. ChEBI CHEBI:64543
      A naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. ChEBI CHEBI:64543
      A naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and; three hydroxy substituents at positions 2, 5 a nd 8. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64543

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

Density: 1.5±0.1 g/cm3
Boiling Point: 599.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 230.8±23.6 °C
Index of Refraction: 1.695
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.65
ACD/KOC (pH 5.5): 308.85
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 52.17
Polar Surface Area: 96 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 194.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  1742
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -16.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9277
   Biowin2 (Non-Linear Model)     :   0.9537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5980
   Biowin6 (MITI Non-Linear Model):   0.4100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0620
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 18.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  1.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1774 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.94
      Log Koc:  1.792 

 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 = 0.258 (BCF = 1.813)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+015  hours   (4.25E+013 days)
    Half-Life from Model Lake : 1.113E+016  hours   (4.636E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       9.78e-009       1.26         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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