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(2Z)-2-(2-Furylmethylene)-6-hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-1-benzofuran-3(2H)-one

Molecular FormulaC₂₀H₂₂N₂O₅
Average mass370.399 Da
Monoisotopic mass370.152863 Da
ChemSpider ID1429598

- Double-bond stereo

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Names and Synonyms

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

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

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

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

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

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

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

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

(2Z)-2-(furan-2-ylmethylidene)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate

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

(Z)-2-(furan-2-ylmethylene)-6-hydroxy-7-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)benzofuran-3(2H)-one

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

Experimental Physico-chemical Properties
- Experimental LogP:
  
  -0.072 LabNetwork (old) LN00726402

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:	1.4±0.1 g/cm³
Boiling Point:	610.9±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	95.4±3.0 kJ/mol
Flash Point:	323.3±31.5 °C
Index of Refraction:	1.668
Molar Refractivity:	99.7±0.3 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.03
ACD/LogD (pH 5.5):	0.05
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	6.33
ACD/LogD (pH 7.4):	0.87
ACD/BCF (pH 7.4):	2.04
ACD/KOC (pH 7.4):	41.96
Polar Surface Area:	86 Å²
Polarizability:	39.5±0.5 10^-24cm³
Surface Tension:	66.8±3.0 dyne/cm
Molar Volume:	267.6±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):  534.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-011 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):  4.03e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -20.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.0534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0068  (months      )
   Biowin4 (Primary Survey Model) :   2.9614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1482
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3001
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 20.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  1.69E+008 
   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 = 428.8222 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.959 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    :  2893
      Log Koc:  3.461 

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

 Volatilization from Water:
    Henry LC:  2.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.497E+018  hours   (2.29E+017 days)
    Half-Life from Model Lake : 5.996E+019  hours   (2.498E+018 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       1.9e-010        0.487        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

Click to predict properties on the Chemicalize site

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(2Z)-2-(2-Furylmethylene)-6-hydroxy-7-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-1-benzofuran-3(2H)-one

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