ChemSpider 2D Image | Propyl 4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate | C27H32N2O7

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

  • Molecular FormulaC27H32N2O7
  • Average mass496.552 Da
  • Monoisotopic mass496.220947 Da
  • ChemSpider ID4624179

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

4-[(7-Hydroxy-8-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-2-méthyl-4-oxo-4H-chromén-3-yl)oxy]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[7-hydroxy-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-methyl-4-oxo-4H-1-benzopyran-3-yl]oxy]-, propyl ester [ACD/Index Name]
piperazinium, 4-(2-hydroxyethyl)-1-[[7-hydroxy-2-methyl-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-1-benzopyran-8-yl]methyl]-, inner salt
Propyl 4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate [ACD/IUPAC Name]
propyl 4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
Propyl-4-[(7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoat [German] [ACD/IUPAC Name]
4-{7-Hydroxy-8-[4-(2-hydroxy-ethyl)-piperazin-1-ylmethyl]-2-methyl-4-oxo-4H-chromen-3-yloxy}-benzoic acid propyl ester
724741-03-1 [RN]
8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-olate
8-{[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl}-2-methyl-4-oxo-3-[4-(propoxycarbonyl)phenoxy]-4H-chromen-7-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42422256 [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: 673.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 361.2±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 133.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 5.34
    ACD/KOC (pH 5.5): 46.02
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 9.88
    ACD/KOC (pH 7.4): 85.16
    Polar Surface Area: 109 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 384.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-018  (Modified Grain method)
    Subcooled liquid VP: 3.73E-015 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):  322.6
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11804 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 :   2.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -21.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.8404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   3.0854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4135
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0793
 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):  4.97E-013 Pa (3.73E-015 mm Hg)
  Log Koa (Koawin est  ): 24.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+006 
       Octanol/air (Koa) model:  4.18E+011 
   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 = 440.1974 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.495 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    :  5899
      Log Koc:  3.771 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.363E-002  L/mol-sec
  Kb Half-Life at pH 8:     238.552  days   
  Kb Half-Life at pH 7:       6.531  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.426 (BCF = 0.3748)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.66E+020  hours   (1.941E+019 days)
    Half-Life from Model Lake : 5.083E+021  hours   (2.118E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       8.5e-009        0.364        1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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