ChemSpider 2D Image | (2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one | C25H30N2O7

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

  • Molecular FormulaC25H30N2O7
  • Average mass470.515 Da
  • Monoisotopic mass470.205292 Da
  • ChemSpider ID21347375

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-(2,4,5-trimethoxybenzylidene)-1-benzofuran-3(2H)-one
(2Z)-7-{[4-(2-Hydroxyethyl)piperazin-1-ium-1-yl]methyl}-3-oxo-2-(2,4,5-trimethoxybenzyliden)-2,3-dihydro-1-benzofuran-6-olat [German] [ACD/IUPAC Name]
(2Z)-7-{[4-(2-Hydroxyethyl)piperazin-1-ium-1-yl]methyl}-3-oxo-2-(2,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-olate [ACD/IUPAC Name]
(2Z)-7-{[4-(2-Hydroxyéthyl)pipérazin-1-ium-1-yl]méthyl}-3-oxo-2-(2,4,5-triméthoxybenzylidène)-2,3-dihydro-1-benzofuran-6-olate [French] [ACD/IUPAC Name]
3(2H)-Benzofuranone, 6-hydroxy-7-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
piperazinium, 1-[[(2Z)-2,3-dihydro-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylene]-7-benzofuranyl]methyl]-4-(2-hydroxyethyl)-, inner salt
(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-olate
6-Hydroxy-7-[4-(2-hydroxy-ethyl)-piperazin-1-ylmethyl]-2-(2,4,5-trimethoxy-benzylidene)-benzofuran-3-one
6-hydroxy-7-{[4-(2-hydroxyethyl)piperazinyl]methyl}-2-[(2,4,5-trimethoxyphenyl)methylene]benzo[b]furan-3-one
899384-75-9 [RN]

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

    Density:
    Boiling Point: 698.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.4±3.0 kJ/mol
    Flash Point: 376.0±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.44
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 55.74
    Polar Surface Area: 105 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-017  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  4744
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12262 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 :   4.25E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.638E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -23.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9220
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6112  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4290
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9093
 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-012 Pa (2.22E-014 mm Hg)
  Log Koa (Koawin est  ): 24.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+006 
       Octanol/air (Koa) model:  1.86E+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 = 431.3110 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.855 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    :  3.876E+004
      Log Koc:  4.588 

 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 = -1.329 (BCF = 0.04689)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.988E+022  hours   (1.245E+021 days)
    Half-Life from Model Lake :  3.26E+023  hours   (1.358E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.52e-011       0.485        1000       
   Water     45.4            4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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