ChemSpider 2D Image | 7-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}-4-methyl-2H-chromen-2-one | C23H24N2O5

7-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}-4-methyl-2H-chromen-2-one

  • Molecular FormulaC23H24N2O5
  • Average mass408.447 Da
  • Monoisotopic mass408.168518 Da
  • ChemSpider ID1587672

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

2H-1-Benzopyran-2-one, 7-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethoxy]-4-methyl- [ACD/Index Name]
7-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxoethoxy}-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-{2-[4-(4-Méthoxyphényl)-1-pipérazinyl]-2-oxoéthoxy}-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-(2-(4-(4-methoxyphenyl)piperazin-1-yl)-2-oxoethoxy)-4-methyl-2H-chromen-2-one
7-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
7-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy}-4-methyl-2H-chromen-2-one
7-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethoxy}-4-methyl-chromen-2-one
7-{2-[4-(4-methoxyphenyl)piperazinyl]-2-oxoethoxy}-4-methylchromen-2-one
749906-41-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02654518 [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: 662.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 354.2±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.73
    ACD/KOC (pH 5.5): 421.20
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.14
    ACD/KOC (pH 7.4): 426.41
    Polar Surface Area: 68 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 322.1±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  86.38
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1154 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -12.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.6400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0609  (months      )
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2660
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0031
 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):  5.72E-008 Pa (4.29E-010 mm Hg)
  Log Koa (Koawin est  ): 14.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.4 
       Octanol/air (Koa) model:  45.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 417.5145 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.445 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   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    :  676.7
      Log Koc:  2.830 

 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 = 0.650 (BCF = 4.466)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+011  hours   (6.609E+009 days)
    Half-Life from Model Lake :  1.73E+012  hours   (7.21E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000206        0.509        1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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