ChemSpider 2D Image | (+)-Epicocconone | C23H22O7

(+)-Epicocconone

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID8398759
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(+)-Epicocconone
(6S,9aS)-6-(Hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxo-1,4,6,8-decatetraen-1-yl]-9a-methyl-5,6-dihydro-2H-furo[3,2-g]isochromen-2,9(9aH)-dion [German] [ACD/IUPAC Name]
(6S,9aS)-6-(Hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxo-1,4,6,8-decatetraen-1-yl]-9a-methyl-5,6-dihydro-2H-furo[3,2-g]isochromene-2,9(9aH)-dione [ACD/IUPAC Name]
(6S,9aS)-6-(Hydroxyméthyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxo-1,4,6,8-décatétraén-1-yl]-9a-méthyl-5,6-dihydro-2H-furo[3,2-g]isochromène-2,9(9aH)-dione [French] [ACD/IUPAC Name]
2H-Furo[3,2-g][2]benzopyran-2,9(9aH)-dione, 5,6-dihydro-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxo-1,4,6,8-decatetraen-1-yl]-9a-methyl-, (6S,9aS)- [ACD/Index Name]
371163-96-1 [RN]
6QLH9631R8
Deep Purple [Trade name]
Epicocconone [Wiki]
Lava Purple [Trade name]
More...
  • Miscellaneous
    • Chemical Class:

      A natural cell-permeable fluorescent compound isolated from the fungus <ital>Epicoccum nigrum</ital>. ChEBI CHEBI:51226

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

Density: 1.4±0.1 g/cm3
Boiling Point: 660.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±6.0 kJ/mol
Flash Point: 230.5±25.0 °C
Index of Refraction: 1.634
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.30
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 64.12
Polar Surface Area: 110 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 300.8±5.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-017  (Modified Grain method)
    Subcooled liquid VP: 6.35E-015 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):  920.1
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.571E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -14.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6346
   Biowin2 (Non-Linear Model)     :   0.3276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5998
   Biowin6 (MITI Non-Linear Model):   0.1113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2950
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.47E-013 Pa (6.35E-015 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+006 
       Octanol/air (Koa) model:  1.25E+003 
   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 = 298.5489 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 305.0089 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.795 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.249 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.693750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.262500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   214.491 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   199.726 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  10
      Log Koc:  1.000 

 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 = 0.172 (BCF = 1.487)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.836E+013  hours   (7.65E+011 days)
    Half-Life from Model Lake : 2.003E+014  hours   (8.346E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0688          0.693        1000       
   Water     40              360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 410 hr




                    

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