ChemSpider 2D Image | 2',4'-dihydroxy-3'-(2-hydroxybenzyl)-6'-methoxychalcone | C23H20O5

2',4'-dihydroxy-3'-(2-hydroxybenzyl)-6'-methoxychalcone

  • Molecular FormulaC23H20O5
  • Average mass376.402 Da
  • Monoisotopic mass376.131073 Da
  • ChemSpider ID21375497
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-[2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-méthoxyphényl]-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-2-propen-1-one
102056-84-8 [RN]
2',4'-dihydroxy-3'-(2-hydroxy benzyl)-6'-methoxy chalcone
2',4'-dihydroxy-3'-(2-hydroxybenzyl)-6'-methoxychalcone
2-Propen-1-one, 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-1-[2,4-dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65777
  • 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', 2-hydroxy benzyl group at position 3' and methoxy group at position 6'. It is isolated from the aerial parts of <ital>Ellipeiopsis cherrevensis</ital> and exhibits antibacterial, antimalarial and antineoplastic activity. ChEBI CHEBI:65777
      A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', 2-hydroxy benzyl group at position 3' and methoxy group at position 6'.; It is isolated from the aerial parts of Ellipeiopsis cherrevensis and exhibits antibacterial, antimalarial and antineoplastic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65777

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 223.5±25.0 °C
Index of Refraction: 1.678
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1206.33
ACD/KOC (pH 5.5): 5495.42
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 196.80
ACD/KOC (pH 7.4): 896.51
Polar Surface Area: 87 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 288.5±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-014  (Modified Grain method)
    Subcooled liquid VP: 1.31E-011 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):  0.7216
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4053 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 :   1.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.427E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -16.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2373
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1372
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2201
 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):  1.75E-009 Pa (1.31E-011 mm Hg)
  Log Koa (Koawin est  ): 21.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+003 
       Octanol/air (Koa) model:  4.37E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9236 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.5836 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.578 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.215E+005
      Log Koc:  5.915 

 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 = 2.385 (BCF = 242.6)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.566E+014  hours   (2.736E+013 days)
    Half-Life from Model Lake : 7.163E+015  hours   (2.985E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       1.09e-006       1.11         1000       
   Water     7.63            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  21.7            8.1e+003     0          
     Persistence Time: 2.32e+003 hr




                    

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