ChemSpider 2D Image | 3-(2-Ethoxyphenoxy)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methyl-4H-chromen-4-one | C25H30N2O6

3-(2-Ethoxyphenoxy)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methyl-4H-chromen-4-one

  • Molecular FormulaC25H30N2O6
  • Average mass454.516 Da
  • Monoisotopic mass454.210388 Da
  • ChemSpider ID4100781

More details:

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

3-(2-Ethoxyphenoxy)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2-Ethoxyphenoxy)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Éthoxyphénoxy)-7-hydroxy-8-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-ethoxyphenoxy)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methyl-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(2-ethoxyphenoxy)-7-hydroxy-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-methyl- [ACD/Index Name]
3-(2-ethoxyphenoxy)-7-hydroxy-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-methyl-4H-chromen-4-one
3-(2-ethoxyphenoxy)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methylchromen-4-one
3-(2-Ethoxy-phenoxy)-7-hydroxy-8-[4-(2-hydroxy-ethyl)-piperazin-1-ylmethyl]-2-methyl-chromen-4-one
3-(2-ethoxyphenoxy)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazinyl]methyl}-2-methylchromen-4-one
3-(2-ethoxyphenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-methyl-4-oxochromen-7-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083065 [DBID]
SMR000045658 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 342.8±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 123.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.29
    ACD/KOC (pH 5.5): 16.79
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 2.67
    ACD/KOC (pH 7.4): 34.63
    Polar Surface Area: 92 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 354.0±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-016  (Modified Grain method)
    Subcooled liquid VP: 5.73E-014 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):  2675
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -21.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7977
   Biowin2 (Non-Linear Model)     :   0.6051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7046  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3406
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0991
 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):  7.64E-012 Pa (5.73E-014 mm Hg)
  Log Koa (Koawin est  ): 22.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+005 
       Octanol/air (Koa) model:  1.05E+010 
   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 = 443.2166 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.376 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   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    :  2.18E+004
      Log Koc:  4.339 

 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 = -1.013 (BCF = 0.09704)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.434E+019  hours   (2.681E+018 days)
    Half-Life from Model Lake : 7.019E+020  hours   (2.925E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.57e-009       0.362        1000       
   Water     36.6            4.32e+003    1000       
   Soil      63.3            8.64e+003    1000       
   Sediment  0.0973          3.89e+004    0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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