ChemSpider 2D Image | 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone | C18H18O4

2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID8600190

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2,4-Dihydroxy-6-méthoxy-3,5-diméthylphényl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone
2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
(e)-2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one, 9CI
4',6'-Dihydroxy-3',5'-dimethyl-2'-methoxychalcone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS057243 [DBID]
AIDS-057243 [DBID]
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of chalcones that is <stereo>trans</stereo>-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5' . Isolated from the buds of <ital>Cleistocalyx operculatus</ital>, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. ChEBI CHEBI:70658
      A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from t he buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. ChEBI CHEBI:70658
      A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'; . Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70658

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 186.6±23.6 °C
Index of Refraction: 1.636
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1046.50
ACD/KOC (pH 5.5): 5032.00
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 550.82
ACD/KOC (pH 7.4): 2648.58
Polar Surface Area: 67 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 243.2±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  5.105
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -11.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2133
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4028
   Biowin6 (MITI Non-Linear Model):   0.1594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4455
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  1.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1216 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.7816 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.99E+004
      Log Koc:  4.299 

 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 = 2.040 (BCF = 109.7)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.455E+009  hours   (1.856E+008 days)
    Half-Life from Model Lake :  4.86E+010  hours   (2.025E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       9.25e-005       1.11         1000       
   Water     9.58            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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