ChemSpider 2D Image | 3-(2,4-Dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one | C24H28N2O5

3-(2,4-Dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one

  • Molecular FormulaC24H28N2O5
  • Average mass424.490 Da
  • Monoisotopic mass424.199829 Da
  • ChemSpider ID4857648

More details:

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

2H-1-Benzopyran-2-one, 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
3-(2,4-Dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(2,4-Dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
3-(2,4-Diméthoxyphényl)-7-hydroxy-4-méthyl-8-[(4-méthyl-1-pipérazinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
3-(2,4-dimethoxyphenyl)-4-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-((4-methylpiperazin-1-yl)methyl)-2H-chromen-2-one
3-(2,4-Dimethoxy-phenyl)-7-hydroxy-4-methyl-8-(4-methyl-piperazin-1-ylmethyl)-chromen-2-one
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-[(4-methylpiperazinyl)methyl]chromen-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 625.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 332.0±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.37
    ACD/KOC (pH 5.5): 11.83
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 30.50
    ACD/KOC (pH 7.4): 264.18
    Polar Surface Area: 71 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 341.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-014  (Modified Grain method)
    Subcooled liquid VP: 2.22E-011 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):  311
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1263.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -17.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.8828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8318  (months      )
   Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9878
 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):  2.96E-009 Pa (2.22E-011 mm Hg)
  Log Koa (Koawin est  ): 20.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+003 
       Octanol/air (Koa) model:  1.47E+008 
   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 = 425.1223 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.115 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 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    :  1.65E+005
      Log Koc:  5.217 

 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 = 1.490 (BCF = 30.89)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.278E+016  hours   (1.782E+015 days)
    Half-Life from Model Lake : 4.667E+017  hours   (1.944E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       9.94e-009       0.131        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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