ChemSpider 2D Image | Chalcone, 2',3,4'-trihydroxy-4-methoxy- | C16H14O5

Chalcone, 2',3,4'-trihydroxy-4-methoxy-

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID4522649
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(2,4-Dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dihydroxyphényl)-3-(3-hydroxy-4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2,4-Dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, (2E)- [ACD/Index Name]
Chalcone, 2',3,4'-trihydroxy-4-methoxy-
1-(2,4-Dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one
13323-67-6 [RN]
2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-
4-O-Methylbutein
Acrylophenone, 2',4'-dihydroxy-3-(m-hydroxy-p-methoxyphenyl)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 210.6±23.6 °C
Index of Refraction: 1.684
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.02
ACD/KOC (pH 5.5): 839.72
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 34.46
ACD/KOC (pH 7.4): 336.40
Polar Surface Area: 87 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 209.1±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-010  (Modified Grain method)
    Subcooled liquid VP: 8.57E-009 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):  219.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1669.9 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 :   1.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -15.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0974
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4282
   Biowin6 (MITI Non-Linear Model):   0.2108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0652
 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):  1.14E-006 Pa (8.57E-009 mm Hg)
  Log Koa (Koawin est  ): 17.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  2.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.9896 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.6496 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.581 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.131E+004
      Log Koc:  4.054 

 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 = 0.630 (BCF = 4.27)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.106E+013  hours   (2.128E+012 days)
    Half-Life from Model Lake : 5.571E+014  hours   (2.321E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       2.04e-008       1.11         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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