ChemSpider 2D Image | MOLLICELLIN B | C21H18O7

MOLLICELLIN B

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID134711

More details:

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

10-Hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepin-11-carbaldehyd [German] [ACD/IUPAC Name]
10-Hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde [ACD/IUPAC Name]
10-Hydroxy-2,2,5,8-tétraméthyl-4,7-dioxo-3,4-dihydro-2H,7H-chroméno[7,6-b][1,4]benzodioxépine-11-carbaldéhyde [French] [ACD/IUPAC Name]
2H,7H-1-Benzopyrano(7,6-b)(1,4)benzodioxepin-11-carboxaldehyde, 3,4-dihydro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-
3,4-Dihydro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-2H,7H-[1,4]benzodioxepino[3,2-g]-1-benzopyran-11-carboxaldehyde
3,4-Dihydro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-2H,7H-1-benzopyrano(7,6-b)(1,4)benzodioxepin-11-carboxaldehyde
68455-07-2 [RN]
8H,13H-5,7,12-Trioxabenzo[4,5]cyclohepta[1,2-b]naphthalene-4-carboxaldehyde, 9,10-dihydro-3-hydroxy-1,8,8,11-tetramethyl-10,13-dioxo- [ACD/Index Name]
MOLLICELLIN B
5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0??,?.0????,???]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08J2CG9MUA [DBID]
UNII:08J2CG9MUA [DBID]
UNII-08J2CG9MUA [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of depsidones that is 3,4-dihydro-2<element>H</element>,7<element>H</element>-chromeno[7,6-<ital>b</ital>][1,4]benzodioxepine substituted by a hydroxy group at position 10, methy l groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from <ital>Chaetomium brasiliense</ital> it exhibits antimalarial and cytotoxic activit ies. ChEBI CHEBI:68801
      A member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methy; l groups at positions 2, 2, 5 and 8, a formyl gro up at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activit; ies. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68801
      A member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. ChEBI CHEBI:68801

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 221.3±25.0 °C
Index of Refraction: 1.628
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 538.09
ACD/KOC (pH 5.5): 2944.18
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 32.83
ACD/KOC (pH 7.4): 179.63
Polar Surface Area: 99 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 277.8±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-013  (Modified Grain method)
    Subcooled liquid VP: 8.85E-011 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):  12.95
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -11.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2810
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1452  (months      )
   Biowin4 (Primary Survey Model) :   3.6700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0867
   Biowin6 (MITI Non-Linear Model):   0.8951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2580
 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):  1.18E-008 Pa (8.85E-011 mm Hg)
  Log Koa (Koawin est  ): 15.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  254 
       Octanol/air (Koa) model:  684 
   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 =  86.6020 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1336
      Log Koc:  3.126 

 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 = 1.216 (BCF = 16.43)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.432E+010  hours   (1.43E+009 days)
    Half-Life from Model Lake : 3.744E+011  hours   (1.56E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.00248         2.96         1000       
   Water     9.21            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.971           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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