ChemSpider 2D Image | MFCD00276664 | C18H18O5

MFCD00276664

  • Molecular FormulaC18H18O5
  • Average mass314.332 Da
  • Monoisotopic mass314.115417 Da
  • ChemSpider ID4183348

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38302-15-7 [RN]
4',5,7-TRIMETHOXYFLAVANONE
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)- [ACD/Index Name]
5,7-Dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Diméthoxy-2-(4-méthoxyphényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
MFCD00276664
Naringenin trimethyl ether
[38302-15-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS208505 [DBID]
AIDS-208505 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 222.1±30.2 °C
    Index of Refraction: 1.565
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.60
    ACD/KOC (pH 5.5): 1302.04
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.60
    ACD/KOC (pH 7.4): 1302.04
    Polar Surface Area: 54 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 260.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.83E-006 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):  9.993
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8894 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1324
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2496  (months      )
   Biowin4 (Primary Survey Model) :   3.6805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7362
   Biowin6 (MITI Non-Linear Model):   0.7013
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  4.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.5030 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.425E+008  hours   (1.011E+007 days)
    Half-Life from Model Lake : 2.646E+009  hours   (1.102E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       3.23e-005       1.03         1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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