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Search term: HJNJAUYFFFOFBW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | IN00103 | C18H16O5

IN00103

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID390980

More details:

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

4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-phenyl- [ACD/Index Name]
5,6,7-Trimethoxy-2-phenyl-4H-1-benzopyran-4-one
5,6,7-Trimethoxy-2-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,6,7-Trimethoxy-2-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
5,6,7-Triméthoxy-2-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,6,7-TRIMETHOXYFLAVONE
973-67-1 [RN]
Baicalein 5,6,7-trimethyl ether
Baicalein trimethyl ether
Balcalein Trimethyl Ether
More...

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

AIDS071777 [DBID]
AIDS-071777 [DBID]
C10024 [DBID]
CHEBI:2980 [DBID]
ZINC00058118 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22670
      36/37/38 Alfa Aesar B22670
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22670
      H315-H319-H335 Alfa Aesar B22670
      P280g-P305+P351+P338 Alfa Aesar B22670
      Warning Alfa Aesar B22670
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22670

    • Chemical Class:

      A trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant <ital>Callicarpa japonica</ital> and has been shown to exhibit antiviral activity. ChEBI CHEBI:2980
      A trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2980, CHEBI:2980

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 221.3±28.8 °C
Index of Refraction: 1.585
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.84
ACD/KOC (pH 5.5): 998.97
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.84
ACD/KOC (pH 7.4): 998.97
Polar Surface Area: 54 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 251.3±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  27.45
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.363E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2614
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7384
   Biowin6 (MITI Non-Linear Model):   0.6085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4896
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9038 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+004
      Log Koc:  4.039 

 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 = 0.785 (BCF = 6.091)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+008  hours   (5.764E+006 days)
    Half-Life from Model Lake : 1.509E+009  hours   (6.288E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       9.82e-005       0.776        1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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