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

More details:

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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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