ChemSpider 2D Image | Fonsecin B | C16H16O6

Fonsecin B

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID141119

More details:






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

1856-95-7 [RN]
2,3-Dihydro-2,5-dihydroxy-6,8-dimethoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one
2,5-Dihydroxy-6,8-dimethoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-on [German] [ACD/IUPAC Name]
2,5-Dihydroxy-6,8-dimethoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one [ACD/IUPAC Name]
2,5-Dihydroxy-6,8-diméthoxy-2-méthyl-2,3-dihydro-4H-benzo[g]chromén-4-one [French] [ACD/IUPAC Name]
4H-Naphtho(2,3-b)pyran-4-one, 2,3-dihydro-2,5-dihydroxy-6,8-dimethoxy-2-methyl-,
4H-Naphtho[2,3-b]pyran-4-one, 2,3-dihydro-2,5-dihydroxy-6,8-dimethoxy-2-methyl- [ACD/Index Name]
Fonsecin B
2,5-dihydroxy-6,8-dimethoxy-2-methyl-2,3-dihydro-4H-naphtho[2,3-b]pyran-4-one
2,5-dihydroxy-6,8-dimethoxy-2-methyl-2.3-dihydrobenzo[g]chromen-4-one
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A naphtho-<locant>gamma</locant>-pyrone that is fonsecin in which the hydroxy group at position 8 (<ital>meta</ital> to the methoxy group) has been converted to the corresponding methyl ether. Found i n <ital> Aspergillus fonsecaeus</ital>. ChEBI CHEBI:133825
      A naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found i; n Aspergillus fonsecaeus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133825

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 555.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 209.8±23.6 °C
Index of Refraction: 1.643
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.04
ACD/KOC (pH 5.5): 479.94
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 7.13
ACD/KOC (pH 7.4): 85.41
Polar Surface Area: 85 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 219.8±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  478.9
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6817.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1741  (months      )
   Biowin4 (Primary Survey Model) :   3.5041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6877
   Biowin6 (MITI Non-Linear Model):   0.5212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0797
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  8.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8669 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.7
      Log Koc:  2.078 

 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 = 0.690 (BCF = 4.902)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+012  hours   (7.654E+010 days)
    Half-Life from Model Lake : 2.004E+013  hours   (8.35E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.5e-006        1.25         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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