(2Z)-6-Hydroxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-7-(4-morpholinylmethyl)-1-benzofuran-3(2H)-one

Molecular FormulaC₂₃H₂₃NO₅
Average mass393.432 Da
Monoisotopic mass393.157623 Da
ChemSpider ID1498118

- Double-bond stereo

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Names and Synonyms

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

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

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

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

(2Z)-6-hydroxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3(2H)-one

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

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

(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-2,3-dihydro-1-benzofuran-6-olate

(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate

(2Z)-6-hydroxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one

(Z)-6-hydroxy-2-((E)-3-(2-methoxyphenyl)allylidene)-7-(morpholinomethyl)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:	621.0±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	95.4±3.0 kJ/mol
Flash Point:	329.4±31.5 °C
Index of Refraction:	1.696
Molar Refractivity:	112.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.73
ACD/LogD (pH 5.5):	2.10
ACD/BCF (pH 5.5):	17.37
ACD/KOC (pH 5.5):	189.46
ACD/LogD (pH 7.4):	2.27
ACD/BCF (pH 7.4):	25.26
ACD/KOC (pH 7.4):	275.55
Polar Surface Area:	68 Å²
Polarizability:	44.5±0.5 10^-24cm³
Surface Tension:	66.3±3.0 dyne/cm
Molar Volume:	292.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-014  (Modified Grain method)
    Subcooled liquid VP: 4.78E-012 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):  10.6
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -14.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0423
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1369  (months      )
   Biowin4 (Primary Survey Model) :   3.1570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1264
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1174
 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):  6.37E-010 Pa (4.78E-012 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+003 
       Octanol/air (Koa) model:  5.19E+004 
   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 = 366.4472 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.016 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    73.075005 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     22.583 Min
   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    :  20.99
      Log Koc:  1.322 

 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 = 1.555 (BCF = 35.91)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+013  hours   (4.913E+011 days)
    Half-Life from Model Lake : 1.286E+014  hours   (5.359E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.000145        0.245        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.237           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

Click to predict properties on the Chemicalize site

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(2Z)-6-Hydroxy-2-[(2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-7-(4-morpholinylmethyl)-1-benzofuran-3(2H)-one

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