ChemSpider 2D Image | Mollicellin G | C21H20O6

Mollicellin G

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID114524

More details:

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

11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,8-dihydroxy-1,6-dimethyl-7-(3-methyl-2-butenyl)-11-oxo-
11H-Dibenzo[b,e][1,4]dioxepin-4-carboxaldehyde, 3,8-dihydroxy-1,6-dimethyl-7-(3-methyl-2-buten-1-yl)-11-oxo- [ACD/Index Name]
3,8-Dihydroxy-1,6-dimethyl-7-(3-methyl-2-buten-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-4-carbaldehyd [German] [ACD/IUPAC Name]
3,8-Dihydroxy-1,6-dimethyl-7-(3-methyl-2-buten-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde [ACD/IUPAC Name]
3,8-Dihydroxy-1,6-diméthyl-7-(3-méthyl-2-butén-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxépine-4-carbaldéhyde [French] [ACD/IUPAC Name]
68455-08-3 [RN]
Mollicellin G
3,9-dihydroxy-1,7-dimethyl-2-(3-methylbut-2-enyl)-6-oxo-10-benzo[b][1,4]benzodioxepinecarboxaldehyde
3,9-dihydroxy-1,7-dimethyl-2-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
3,9-dihydroxy-1,7-dimethyl-2-(3-methylbut-2-enyl)-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde
More...

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

M39FZR61JT [DBID]
UNII:M39FZR61JT [DBID]
UNII-M39FZR61JT [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 216.1±25.0 °C
Index of Refraction: 1.640
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2103.32
ACD/KOC (pH 5.5): 7839.25
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 133.88
ACD/KOC (pH 7.4): 499.00
Polar Surface Area: 93 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 279.2±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-014  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  0.0127
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033334 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 :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5585
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7457
   Biowin6 (MITI Non-Linear Model):   0.5443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1811
 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):  1.01E-009 Pa (7.58E-012 mm Hg)
  Log Koa (Koawin est  ): 17.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+003 
       Octanol/air (Koa) model:  2.59E+004 
   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 = 280.7644 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.429 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  7.73E+004
      Log Koc:  4.888 

 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 = 3.850 (BCF = 7085)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.977E+009  hours   (2.491E+008 days)
    Half-Life from Model Lake : 6.521E+010  hours   (2.717E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00714         0.376        1000       
   Water     4.47            900          1000       
   Soil      37.8            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

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