ChemSpider 2D Image | 26Q0EO75R3 | C22H20O8


  • Molecular FormulaC22H20O8
  • Average mass412.389 Da
  • Monoisotopic mass412.115814 Da
  • ChemSpider ID45522

More details:

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

11H-Dibenzo[b,e][1,4]dioxepin-4-carboxaldehyde, 3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methyl-1-oxo-2-buten-1-yl)-11-oxo- [ACD/Index Name]
3,9-Dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methyl-2-butenoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-4-carbaldehyd [German] [ACD/IUPAC Name]
3,9-Dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methyl-2-butenoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde [ACD/IUPAC Name]
3,9-Dihydroxy-8-méthoxy-1,6-diméthyl-7-(3-méthyl-2-butenoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxépine-4-carbaldéhyde [French] [ACD/IUPAC Name]
68436-82-8 [RN]
Mollicellin C
11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methyl-1-oxo-2-butenyl)-11-oxo-
2H,11H-1-Benzopyrano(6,7-b)(1,4)benzodioxepin-7-carboxaldehyde, 9-chloro-3,4-dihydro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-

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

  • Miscellaneous
    • Chemical Class:

      A member of the class of depsidones that is 11<element>H</element>-dibenzo[<ital>b,e</ital>][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl gro ups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from <ital>Chaetomium brasiliense</ital>, it exhibits antima larial and cytotoxic activities. ChEBI CHEBI:68802
      A member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl gro; ups at positions 1 and 6, a 3- methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antima; larial and cytotoxic activities. ChEBI

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 236.9±25.0 °C
Index of Refraction: 1.633
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 345.05
ACD/KOC (pH 5.5): 2119.24
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 7.00
ACD/KOC (pH 7.4): 43.02
Polar Surface Area: 119 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 301.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-016  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.1385
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -15.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6216
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9756
   Biowin6 (MITI Non-Linear Model):   0.7478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1049
 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):  4.04E-011 Pa (3.03E-013 mm Hg)
  Log Koa (Koawin est  ): 19.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+004 
       Octanol/air (Koa) model:  1.96E+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 = 151.1895 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  5359
      Log Koc:  3.729 

 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 = 1.830 (BCF = 67.61)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.618E+014  hours   (6.74E+012 days)
    Half-Life from Model Lake : 1.765E+015  hours   (7.353E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000272        1.17         1000       
   Water     10.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  5.89            8.1e+003     0          
     Persistence Time: 1.95e+003 hr


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