ChemSpider 2D Image | Djalonensone | C15H12O5

Djalonensone

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

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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
    
    
    
    
                        

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