ChemSpider 2D Image | cyathusal B | C17H14O8

cyathusal B

  • Molecular FormulaC17H14O8
  • Average mass346.288 Da
  • Monoisotopic mass346.068878 Da
  • ChemSpider ID20568538
  • Double-bond stereo - Double-bond stereo


More details:






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

1H,6H-Pyrano[4,3-c][2]benzopyran-7-carboxaldehyde, 6,9,10-trihydroxy-8-methoxy-1-oxo-3-[(1E)-1-propen-1-yl]- [ACD/Index Name]
6,9,10-Trihydroxy-8-methoxy-1-oxo-3-[(1E)-1-propen-1-yl]-1H,6H-pyrano[4,3-c]isochromen-7-carbaldehyd [German] [ACD/IUPAC Name]
6,9,10-Trihydroxy-8-methoxy-1-oxo-3-[(1E)-1-propen-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde [ACD/IUPAC Name]
6,9,10-Trihydroxy-8-méthoxy-1-oxo-3-[(1E)-1-propén-1-yl]-1H,6H-pyrano[4,3-c]isochromène-7-carbaldéhyde [French] [ACD/IUPAC Name]
6,9,10-trihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde
943632-91-5 [RN]
cyathusal B

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

5SUP568U6Z [DBID]
UNII:5SUP568U6Z [DBID]
  • Miscellaneous
    • Chemical Class:

      An organic heterotricyclic compound that is 1<element>H</element>,6<element>H</element>-pyrano[4,3-<ital>c</ital>]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 6, 9 and 10, met hoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom <ital>Cyathus stercoreus</ital> and exhibits radical scavenging activit ies. ChEBI CHEBI:65703

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

Density: 1.6±0.1 g/cm3
Boiling Point: 668.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 249.7±25.0 °C
Index of Refraction: 1.696
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 98.63
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.86
Polar Surface Area: 123 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 84.0±5.0 dyne/cm
Molar Volume: 215.4±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 2.33E-012 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):  1.211e+005
       log Kow used: -0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5394e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.988E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -20.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2164
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8024  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0499  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9330
   Biowin6 (MITI Non-Linear Model):   0.7861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9988
 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):  3.11E-010 Pa (2.33E-012 mm Hg)
  Log Koa (Koawin est  ): 19.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+003 
       Octanol/air (Koa) model:  1.43E+007 
   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 = 403.7038 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 410.1638 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.076 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.776 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.168751 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    49.737503 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    33.563 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    33.179 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  10.85
      Log Koc:  1.036 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+019  hours   (8.376E+017 days)
    Half-Life from Model Lake : 2.193E+020  hours   (9.137E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.85e-010       0.298        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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