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Search term: 10186014 (Found by CSID)
ChemSpider 2D Image | Fukanemarin A | C24H28O5

Fukanemarin A

  • Molecular FormulaC24H28O5
  • Average mass396.476 Da
  • Monoisotopic mass396.193665 Da
  • ChemSpider ID10186014

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 4,7-dihydroxy-3-[(2E,5E)-1,2,6,10-tetramethyl-8-oxo-2,5,9-undecatrien-1-yl]- [ACD/Index Name]
4,7-Dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxo-3,6,10-dodecatrien-2-yl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4,7-Dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxo-3,6,10-dodecatrien-2-yl]-2H-chromen-2-one [ACD/IUPAC Name]
4,7-Dihydroxy-3-[(3E,6E)-3,7,11-triméthyl-9-oxo-3,6,10-dodécatrién-2-yl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
Fukanemarin A
4,7-dihydroxy-3-(1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl)coumarin
4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]-2H-chromen-2-one
  • Miscellaneous

    • Chemical Class:

      A hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(<stereo>E</stereo>),5(<stereo>E</stereo>),9-trienyl moiety at position 3. Isolated from the roots of <ital>Ferula fukanensis</ital>, it exhibits inhibitory effects on the production of nitric oxide (NO). ChEBI CHEBI:65919
      A hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits in hibitory effects on the production of nitric oxide (NO). ChEBI CHEBI:65919
      A hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of; Ferula fukanensis, it exhibits inhibitory effects on the production of nitric oxide (NO). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65919

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 209.0±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 222.93
ACD/KOC (pH 5.5): 736.58
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 3.89
ACD/KOC (pH 7.4): 12.84
Polar Surface Area: 84 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 336.1±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-015  (Modified Grain method)
    Subcooled liquid VP: 9.68E-013 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):  0.3952
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27425 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.964E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -12.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3129
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1891
 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):  1.29E-010 Pa (9.68E-013 mm Hg)
  Log Koa (Koawin est  ): 18.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+004 
       Octanol/air (Koa) model:  2.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.3905 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.523 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   107.043755 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.416 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5974
      Log Koc:  3.776 

 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 = 3.349 (BCF = 2235)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+011  hours   (1.227E+010 days)
    Half-Life from Model Lake : 3.212E+012  hours   (1.338E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00483         0.194        1000       
   Water     8.98            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  35.6            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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