ChemSpider 2D Image | Methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate | C17H16O8

Methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate

  • Molecular FormulaC17H16O8
  • Average mass348.304 Da
  • Monoisotopic mass348.084503 Da
  • ChemSpider ID17588954

More details:

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

1H,10H-Pyrano[4,3-b][1]benzopyran-9-carboxylic acid, 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-, methyl ester [ACD/Index Name]
6-Hydroxy-1,7-diméthoxy-3-méthyl-10-oxo-1H,10H-pyrano[4,3-b]chromène-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate [ACD/IUPAC Name]
Methyl-6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromen-9-carboxylat [German] [ACD/IUPAC Name]
chaetocyclinone A
methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b][1]benzopyran-9-carboxylate
  • Miscellaneous

    • Chemical Class:

      An organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by methoxy, methyl, hydroxy, methoxy, methoxycarbonyl, and oxo groups at positions 1, 3, 6, 7, 9 and 10, respective ly. It is produced by cultures of Chaetomium sp. Goe 100/2, which was isolated from marine algae. ChEBI CHEBI:192346

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

Density: 1.5±0.1 g/cm3
Boiling Point: 581.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 215.0±23.6 °C
Index of Refraction: 1.610
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.63
ACD/KOC (pH 5.5): 226.13
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 16.94
Polar Surface Area: 101 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 239.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-008 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):  189.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.852E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.5586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.2255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0905
 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-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  2.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8467 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   855.562500 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.929 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.031E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.081  years  
  Kb Half-Life at pH 7:      10.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.165 (BCF = 0.6846)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.07E+012  hours   (2.529E+011 days)
    Half-Life from Model Lake : 6.622E+013  hours   (2.759E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1e-007          0.0315       1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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