(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-benzofuran-3(2H)-one

Molecular FormulaC₂₅H₂₈N₂O₅
Average mass436.500 Da
Monoisotopic mass436.199829 Da
ChemSpider ID1492920

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yliden]-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]

(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-benzofuran-3(2H)-one [ACD/IUPAC Name]

(2Z)-6-Hydroxy-7-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-2-[(2E)-3-(2-méthoxyphényl)-2-propén-1-ylidène]-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]

(2Z)-6-hydroxy-7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-1-benzofuran-3(2H)-one

3(2H)-Benzofuranone, 6-hydroxy-7-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-, (2Z)- [ACD/Index Name]

piperazinium, 1-[[(2Z)-2,3-dihydro-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-3-oxo-7-benzofuranyl]methyl]-4-(2-hydroxyethyl)-, inner salt

(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazino]methyl]-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]coumaran-3-one

(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-olate

(2Z)-7-{[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl}-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-olate

(Z)-6-hydroxy-7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2-((E)-3-(2-methoxyphenyl)allylidene)benzofuran-3(2H)-one

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

MLS000331849 [DBID]

SMR000221311 [DBID]

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:	678.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	104.6±3.0 kJ/mol
Flash Point:	364.0±31.5 °C
Index of Refraction:	1.691
Molar Refractivity:	125.2±0.3 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	1.21
ACD/LogD (pH 5.5):	0.81
ACD/BCF (pH 5.5):	1.17
ACD/KOC (pH 5.5):	16.45
ACD/LogD (pH 7.4):	1.67
ACD/BCF (pH 7.4):	8.51
ACD/KOC (pH 7.4):	119.29
Polar Surface Area:	82 Å²
Polarizability:	49.6±0.5 10^-24cm³
Surface Tension:	67.1±3.0 dyne/cm
Molar Volume:	327.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-016  (Modified Grain method)
    Subcooled liquid VP: 9.91E-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):  856.6
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9584.3 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 :   1.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -21.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6744
   Biowin2 (Non-Linear Model)     :   0.1728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8026  (months      )
   Biowin4 (Primary Survey Model) :   2.9431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1677
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4441
 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):  1.32E-011 Pa (9.91E-014 mm Hg)
  Log Koa (Koawin est  ): 23.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+005 
       Octanol/air (Koa) model:  6.82E+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 = 465.7368 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.535 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  1.319E+004
      Log Koc:  4.120 

 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 = -0.465 (BCF = 0.3429)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.995E+019  hours   (3.331E+018 days)
    Half-Life from Model Lake : 8.722E+020  hours   (3.634E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.58e-009       0.279        1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

Click to predict properties on the Chemicalize site

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(2Z)-6-Hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-benzofuran-3(2H)-one

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