ChemSpider 2D Image | 4-{[(2E)-2-(4-Ethylbenzylidene)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}morpholin-4-ium | C22H24NO4

4-{[(2E)-2-(4-Ethylbenzylidene)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}morpholin-4-ium

  • Molecular FormulaC22H24NO4
  • Average mass366.430 Da
  • Monoisotopic mass366.169983 Da
  • ChemSpider ID1442388

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-{[(2E)-2-(4-Ethylbenzyliden)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}morpholin-4-ium [German] [ACD/IUPAC Name]
4-{[(2E)-2-(4-Ethylbenzylidene)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}morpholin-4-ium [ACD/IUPAC Name]
4-{[(2E)-2-(4-Éthylbenzylidène)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]méthyl}morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[[(2E)-2-[(4-ethylphenyl)methylene]-2,3-dihydro-6-hydroxy-3-oxo-7-benzofuranyl]methyl]- [ACD/Index Name]

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

ZINC02229203 [DBID]

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

Density:
Boiling Point: 579.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 303.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 36.88
ACD/KOC (pH 5.5): 319.11
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 57.08
ACD/KOC (pH 7.4): 493.87
Polar Surface Area: 60 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-013  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  10.83
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.26 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 :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1062
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1821  (months      )
   Biowin4 (Primary Survey Model) :   3.0517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0536
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2701
 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):  4.44E-009 Pa (3.33E-011 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  676 
       Octanol/air (Koa) model:  4.1E+003 
   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 = 314.9719 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.450 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.455002 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.212 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    :  26.57
      Log Koc:  1.424 

 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 = 1.702 (BCF = 50.33)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+011  hours   (2.416E+010 days)
    Half-Life from Model Lake : 6.326E+012  hours   (2.636E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000364        0.277        1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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