Found 1389 results

Search term: MF = 'C_{24}H_{26}N_{2}O_{7}'
ChemSpider 2D Image | Methyl 4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-oxo-4H-chromen-3-yl)oxy]benzoate | C24H26N2O7

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

  • Molecular FormulaC24H26N2O7
  • Average mass454.472 Da
  • Monoisotopic mass454.174011 Da
  • ChemSpider ID4621772

More details:

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

4-[(7-Hydroxy-8-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-4-oxo-4H-chromén-3-yl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[7-hydroxy-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4-oxo-4H-1-benzopyran-3-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-oxo-4H-chromen-3-yl)oxy]benzoate [ACD/IUPAC Name]
methyl 4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-oxo-4H-chromen-3-yl)oxy]benzoate
Methyl-4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-oxo-4H-chromen-3-yl)oxy]benzoat [German] [ACD/IUPAC Name]
piperazinium, 4-(2-hydroxyethyl)-1-[[7-hydroxy-3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-1-benzopyran-8-yl]methyl]-, inner salt
4-{7-Hydroxy-8-[4-(2-hydroxy-ethyl)-piperazin-1-ylmethyl]-4-oxo-4H-chromen-3-yloxy}-benzoic acid methyl ester
8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-(4-methoxycarbonylphenoxy)-4-oxochromen-7-olate
8-{[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl}-3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-olate
847380-45-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 655.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 350.2±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.14
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 16.92
    Polar Surface Area: 109 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 333.4±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-017  (Modified Grain method)
    Subcooled liquid VP: 4.44E-014 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):  1.21e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6845e+005 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 :   1.01E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.843E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -22.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.9054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9031  (months      )
   Biowin4 (Primary Survey Model) :   3.1461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4456
   Biowin6 (MITI Non-Linear Model):   0.0826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1252
 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):  5.92E-012 Pa (4.44E-014 mm Hg)
  Log Koa (Koawin est  ): 23.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+005 
       Octanol/air (Koa) model:  3.42E+010 
   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 = 429.0398 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.950 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   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    :  1049
      Log Koc:  3.021 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+021  hours   (5.149E+019 days)
    Half-Life from Model Lake : 1.348E+022  hours   (5.617E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.13e-010       0.546        1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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