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ChemSpider 2D Image | Echinatin | C16H14O4

Echinatin

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID4946739
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Hydroxy-2-méthoxyphényl)-1-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
(E)-4,4'-Dihydroxy-2-methoxychalcone
2-Propen-1-one, 3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
34221-41-5 [RN]
Echinatin
(E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
(E)-3-(4-hydroxy-2-methoxy-phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
More...

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

3816S4UA9R [DBID]
AIDS095931 [DBID]
AIDS-095931 [DBID]
UNII:3816S4UA9R [DBID]
UNII-3816S4UA9R [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 193.3±23.6 °C
Index of Refraction: 1.658
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.43
ACD/KOC (pH 5.5): 914.79
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 69.74
ACD/KOC (pH 7.4): 661.60
Polar Surface Area: 67 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 210.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  293.6
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2522.4 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 :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9892
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4198
   Biowin6 (MITI Non-Linear Model):   0.2267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1110
 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-005 Pa (8.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.8496 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.5096 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): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6844
      Log Koc:  3.835 

 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 = 0.599 (BCF = 3.972)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.504E+012  hours   (2.71E+011 days)
    Half-Life from Model Lake : 7.095E+013  hours   (2.956E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.57e-008       1.11         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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