ChemSpider 2D Image | Djalonensone | C15H12O5

Djalonensone

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID4514573

More details:

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Natural Product Updates

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

23452-05-3 [RN]
3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3,7-Dihydroxy-9-méthoxy-1-méthyl-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3,7-dihydroxy-9-methoxy-1-methyl-6h-dibenzo[b,d]pyran-6-one
6H-Dibenzo[b,d]pyran-6-one, 3,7-dihydroxy-9-methoxy-1-methyl- [ACD/Index Name]
Alternariol monomethyl ether
Alternariol-9-methyl ether
Djalonensone
MFCD00058532
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y79STA800H [DBID]
AIDS136582 [DBID]
AIDS-136582 [DBID]
BRN 0253553 [DBID]
CCRIS 2898 [DBID]
NSC638262 [DBID]
UNII:Y79STA800H [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 559.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 217.4±23.6 °C
    Index of Refraction: 1.665
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 457.24
    ACD/KOC (pH 5.5): 2766.02
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 130.79
    ACD/KOC (pH 7.4): 791.22
    Polar Surface Area: 76 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 190.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-011  (Modified Grain method)
    Subcooled liquid VP: 3.24E-009 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):  17.11
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.506E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2103
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6443
   Biowin6 (MITI Non-Linear Model):   0.5545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5143
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2456 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5328
      Log Koc:  3.727 

 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 = 1.541 (BCF = 34.77)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+008  hours   (1.011E+007 days)
    Half-Life from Model Lake : 2.648E+009  hours   (1.103E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0093          1.28         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.267           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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