ChemSpider 2D Image | eucalyptin | C19H18O5

eucalyptin

  • Molecular FormulaC19H18O5
  • Average mass326.343 Da
  • Monoisotopic mass326.115417 Da
  • ChemSpider ID69039

More details:

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

221-502-8 [EINECS]
3122-88-1 [RN]
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl- [ACD/Index Name]
5-Hydroxy-4',7-dimethoxy-6,8-dimethylflavone
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-7-méthoxy-2-(4-méthoxyphényl)-6,8-diméthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
eucalyptin
[3122-88-1] [RN]
4',7-Dimethoxy-6,8-dimethyl-5-hydroxyflavone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 196.4±23.6 °C
    Index of Refraction: 1.606
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 667.10
    ACD/KOC (pH 5.5): 3624.21
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 192.64
    ACD/KOC (pH 7.4): 1046.58
    Polar Surface Area: 65 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 258.3±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.17E-008 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):  1.554
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.714 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -9.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2199
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1878  (months      )
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6317
   Biowin6 (MITI Non-Linear Model):   0.3909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2990
 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):  4.23E-006 Pa (3.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  34.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.4862 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.548E+004
      Log Koc:  4.190 

 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 = 2.357 (BCF = 227.6)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.236E+007  hours   (2.182E+006 days)
    Half-Life from Model Lake : 5.712E+008  hours   (2.38E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00244         0.777        1000       
   Water     6.31            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  21.9            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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