ChemSpider 2D Image | Flavokawain B | C17H16O4

Flavokawain B

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID4511912
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2-Hydroxy-4,6-diméthoxyphényl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one [ACD/IUPAC Name]
(E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one [ACD/IUPAC Name]
1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
1775-97-9 [RN]
1OR CQ EO1 BV1U1R &&E Form [WLN]
2'-Hydroxy-4',6'-dimethoxychalcone [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC51351 [DBID]
ZINC04164657 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of chalcones that consists of <stereo>trans</stereo>-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from <ital>Piper me thysticum</ital> and <ital>Piper rusbyi</ital>, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. ChEBI CHEBI:65899
      A member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper me; thysticum and Piper r usbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65899
      flavone Microsource [00201610]
    • Compound Source:

      Piper, Alpinia & Myrica spp Microsource [00201610]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: 79.8±3.0 kJ/mol
Flash Point: 185.8±23.6 °C
Index of Refraction: 1.614
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 447.23
ACD/KOC (pH 5.5): 2712.08
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 100.77
ACD/KOC (pH 7.4): 611.10
Polar Surface Area: 56 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 236.3±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 7.55E-007 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):  17.57
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.06 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 :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.664E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1267
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5095
   Biowin6 (MITI Non-Linear Model):   0.3147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1249
 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):  0.000101 Pa (7.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.5392 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.1992 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.572 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): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3070
      Log Koc:  3.487 

 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 = 1.629 (BCF = 42.6)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.313E+006  hours   (3.881E+005 days)
    Half-Life from Model Lake : 1.016E+008  hours   (4.233E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00171         1.11         1000       
   Water     11              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.43            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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