ChemSpider 2D Image | MFCD00016928 | C19H18O7

MFCD00016928

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID5383565

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

2-(3-Hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3-Hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3-Hydroxy-4-méthoxyphényl)-5,6,7-triméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
21764-09-0 [RN]
3'-Hydroxy-4',5,6,7-tetramethoxyflavone
4H-1-Benzopyran-4-one, 2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy- [ACD/Index Name]
EUPATORIN-5-METHYL ETHER
MFCD00016928
1346599-39-0 [RN]
1610531-11-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02566088 [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: 573.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 207.4±23.6 °C
    Index of Refraction: 1.593
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.03
    ACD/KOC (pH 5.5): 539.51
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.91
    ACD/KOC (pH 7.4): 538.15
    Polar Surface Area: 83 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 273.7±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  52.82
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.416 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 :   4.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.240E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -14.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3591
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1506  (months      )
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8449
   Biowin6 (MITI Non-Linear Model):   0.6688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  2.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.8734 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.661E+004
      Log Koc:  4.753 

 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 = 0.280 (BCF = 1.906)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+013  hours   (1.004E+012 days)
    Half-Life from Model Lake : 2.628E+014  hours   (1.095E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       4.88e-008       0.773        1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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