ChemSpider 2D Image | 7-{2-Hydroxy-3-[4-(4-methoxyphenyl)-1-piperazinyl]propoxy}-4-methyl-2H-chromen-2-one | C24H28N2O5

7-{2-Hydroxy-3-[4-(4-methoxyphenyl)-1-piperazinyl]propoxy}-4-methyl-2H-chromen-2-one

  • Molecular FormulaC24H28N2O5
  • Average mass424.490 Da
  • Monoisotopic mass424.199829 Da
  • ChemSpider ID4960888

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

2H-1-Benzopyran-2-one, 7-[2-hydroxy-3-[4-(4-methoxyphenyl)-1-piperazinyl]propoxy]-4-methyl- [ACD/Index Name]
7-{2-Hydroxy-3-[4-(4-methoxyphenyl)-1-piperazinyl]propoxy}-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{2-Hydroxy-3-[4-(4-methoxyphenyl)-1-piperazinyl]propoxy}-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-{2-Hydroxy-3-[4-(4-méthoxyphényl)-1-pipérazinyl]propoxy}-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-{2-Hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy}-4-methyl-2H-chromen-2-one
7-(2-hydroxy-3-(4-(4-methoxyphenyl)piperazin-1-yl)propoxy)-4-methyl-2H-chromen-2-one
7-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-4-methylchromen-2-one
7-{2-HYDROXY-3-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]PROPOXY}-4-METHYLCHROMEN-2-ONE
7-{2-hydroxy-3-[4-(4-methoxyphenyl)piperazinyl]propoxy}-4-methylchromen-2-one
878418-26-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43383643 [DBID]
BAS 12914980 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 640.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.4±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 1.94
    ACD/KOC (pH 5.5): 20.13
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 47.37
    ACD/KOC (pH 7.4): 492.06
    Polar Surface Area: 71 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 342.8±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-015  (Modified Grain method)
    Subcooled liquid VP: 9.78E-013 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):  1942
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -14.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2524
   Biowin2 (Non-Linear Model)     :   0.0308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9849  (months      )
   Biowin4 (Primary Survey Model) :   3.0851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5171
 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):  1.3E-010 Pa (9.78E-013 mm Hg)
  Log Koa (Koawin est  ): 15.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+004 
       Octanol/air (Koa) model:  2.22E+003 
   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 = 504.2936 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.271 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    :  179.9
      Log Koc:  2.255 

 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 = -0.400 (BCF = 0.3977)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.622E+013  hours   (1.093E+012 days)
    Half-Life from Model Lake : 2.861E+014  hours   (1.192E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000677        0.434        1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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