ChemSpider 2D Image | Mollicellin A | C21H18O7

Mollicellin A

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID134710

More details:






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

2H,11H-1-Benzopyrano(6,7-b)(1,4)benzodioxepin-7-carboxaldehyde, 3,4-dihydro-8-hydroxy-2,2,5,10-tetramethyl-4,11-dioxo-
3,4-Dihydro-8-hydroxy-2,2,5,10-tetramethyl-4,11-dioxo-2H,11H-1-benzopyrano(6,7-b)(1,4)benzodioxepin-7-carboxaldehyde
68455-06-1 [RN]
7H,13H-5,10,12-Trioxabenzo[4,5]cyclohepta[1,2-b]naphthalene-4-carboxaldehyde, 8,9-dihydro-3-hydroxy-1,6,9,9-tetramethyl-7,13-dioxo- [ACD/Index Name]
8-Hydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepin-7-carbaldehyd [German] [ACD/IUPAC Name]
8-Hydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde [ACD/IUPAC Name]
8-Hydroxy-2,2,5,10-tétraméthyl-4,11-dioxo-3,4-dihydro-2H,11H-chroméno[6,7-b][1,4]benzodioxépine-7-carbaldéhyde [French] [ACD/IUPAC Name]
Mollicellin A
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-
5-hydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-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

9MS425049B [DBID]
UNII:9MS425049B [DBID]
UNII-9MS425049B [DBID]

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

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: 4.53
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 670.10
ACD/KOC (pH 5.5): 3465.98
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 44.49
ACD/KOC (pH 7.4): 230.10
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) =  2.82

 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):  57.58
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4133 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]:  3.706E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.685
      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  ): 14.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  254 
       Octanol/air (Koa) model:  119 
   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 = 220.6938 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  304
      Log Koc:  2.483 

 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 = 0.631 (BCF = 4.28)
       log Kow used: 2.82 (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:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00261         1.16         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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