(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one

Molecular FormulaC₂₆H₃₂N₂O₇
Average mass484.542 Da
Monoisotopic mass484.220947 Da
ChemSpider ID21353714

- Double-bond stereo

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Names and Synonyms

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

(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2-(3,4,5-trimethoxybenzyliden)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]

(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]

(2Z)-6-Hydroxy-7-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-4-méthyl-2-(3,4,5-triméthoxybenzylidène)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]

(2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one

3(2H)-Benzofuranone, 6-hydroxy-7-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]

piperazinium, 1-[[(2Z)-2,3-dihydro-6-hydroxy-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]-7-benzofuranyl]methyl]-4-(2-hydroxyethyl)-, inner salt

(2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate

(2Z)-7-{[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl}-4-methyl-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-olate

(Z)-6-hydroxy-7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-4-methyl-2-(3,4,5-trimethoxybenzylidene)benzofuran-3(2H)-one

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	707.0±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	108.6±3.0 kJ/mol
Flash Point:	381.4±32.9 °C
Index of Refraction:	1.627
Molar Refractivity:	132.3±0.3 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	1.46
ACD/LogD (pH 5.5):	0.51
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	11.27
ACD/LogD (pH 7.4):	1.38
ACD/BCF (pH 7.4):	5.14
ACD/KOC (pH 7.4):	83.24
Polar Surface Area:	101 Å²
Polarizability:	52.4±0.5 10^-24cm³
Surface Tension:	56.8±3.0 dyne/cm
Molar Volume:	373.1±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-017  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  2009
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3766.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.014E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -23.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4205
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1857
 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):  1.27E-012 Pa (9.5E-015 mm Hg)
  Log Koa (Koawin est  ): 25.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+006 
       Octanol/air (Koa) model:  3.61E+012 
   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 = 431.4470 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.849 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  6.408E+004
      Log Koc:  4.807 

 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 = -1.073 (BCF = 0.08454)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.748E+022  hours   (1.145E+021 days)
    Half-Life from Model Lake : 2.998E+023  hours   (1.249E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.85e-011       0.485        1000       
   Water     38.6            4.32e+003    1000       
   Soil      61.3            8.64e+003    1000       
   Sediment  0.0982          3.89e+004    0          
     Persistence Time: 2.01e+003 hr

Click to predict properties on the Chemicalize site

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(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2-(3,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one

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