ChemSpider 2D Image | Methyl 4-({7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4-oxo-4H-chromen-3-yl}oxy)benzoate | C24H26N2O6

Methyl 4-({7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4-oxo-4H-chromen-3-yl}oxy)benzoate

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID1167828

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

4-({7-Hydroxy-2-méthyl-8-[(4-méthyl-1-pipérazinyl)méthyl]-4-oxo-4H-chromén-3-yl}oxy)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4-oxo-4H-1-benzopyran-3-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 4-({7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4-oxo-4H-chromen-3-yl}oxy)benzoate [ACD/IUPAC Name]
methyl 4-({7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-4-oxo-4H-chromen-3-yl}oxy)benzoate
Methyl-4-({7-hydroxy-2-methyl-8-[(4-methyl-1-piperazinyl)methyl]-4-oxo-4H-chromen-3-yl}oxy)benzoat [German] [ACD/IUPAC Name]
3-[4-(methoxycarbonyl)phenoxy]-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
4-[7-Hydroxy-2-methyl-8-(4-methyl-piperazin-1-ylmethyl)-4-oxo-4H-chromen-3-yloxy]-benzoic acid methyl ester
4-[7-hydroxy-4-keto-2-methyl-8-[(4-methylpiperazino)methyl]chromen-3-yl]oxybenzoic acid methyl ester
844852-48-8 [RN]
AC1NTWFM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083063 [DBID]
SMR000044540 [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: 599.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 316.1±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.47
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 2.43
    ACD/KOC (pH 7.4): 25.06
    Polar Surface Area: 89 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 336.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  767
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7281.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -17.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.7971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7784  (months      )
   Biowin4 (Primary Survey Model) :   3.0398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2279
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3956
 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):  4.76E-009 Pa (3.57E-011 mm Hg)
  Log Koa (Koawin est  ): 20.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  630 
       Octanol/air (Koa) model:  3.5E+007 
   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 = 423.6807 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.177 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    :  1.609E+004
      Log Koc:  4.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.217 (BCF = 1.649)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+016  hours   (1.562E+015 days)
    Half-Life from Model Lake :  4.09E+017  hours   (1.704E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       8.46e-009       0.373        1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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