ChemSpider 2D Image | 7-Hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one | C23H26N2O5

7-Hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID1167139

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
7-Hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(2-méthoxyphénoxy)-2-méthyl-8-[(4-méthyl-1-pipérazinyl)méthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
piperazinium, 1-[[7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-4-oxo-4H-1-benzopyran-8-yl]methyl]-4-methyl-, inner salt
3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-((4-methylpiperazin-1-yl)methyl)-4H-chromen-4-one
7-Hydroxy-3-(2-methoxy-phenoxy)-2-methyl-8-(4-methyl-piperazin-1-ylmethyl)-chromen-4-one
7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083060 [DBID]
SMR000045123 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 574.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 301.2±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.45
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 19.16
    Polar Surface Area: 71 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 322.4±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) =  2.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  546.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
        Subcooled liquid VP: 1.87E-010 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):  1957
           log Kow used: 2.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2142.6 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 :   3.00E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.870E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.01  (KowWin est)
      Log Kaw used:  -16.911  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.921
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6600
       Biowin2 (Non-Linear Model)     :   0.4837
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6420  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9284  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1627
       Biowin6 (MITI Non-Linear Model):   0.0161
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3894
     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):  2.49E-008 Pa (1.87E-010 mm Hg)
      Log Koa (Koawin est  ): 18.921
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  120 
           Octanol/air (Koa) model:  2.05E+006 
       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 = 424.2927 E-12 cm3/molecule-sec
          Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.150 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    :  1.097E+005
          Log Koc:  5.040 
    
     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 = 0.009 (BCF = 1.02)
           log Kow used: 2.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  3E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.954E+015  hours   (1.647E+014 days)
        Half-Life from Model Lake : 4.313E+016  hours   (1.797E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.16  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       9.95e-009       0.372        1000       
       Water     23.1            4.32e+003    1000       
       Soil      76.8            8.64e+003    1000       
       Sediment  0.0948          3.89e+004    0          
         Persistence Time: 3.04e+003 hr
    
    
    
    
                        

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