ChemSpider 2D Image | 5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one | C24H26N2O6

5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID564746

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

2H-Pyrrol-2-one, 4-(2-furanylcarbonyl)-1,5-dihydro-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-[3-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
5-(3-Allyloxy-phenyl)-4-(furan-2-carbonyl)-3-hydroxy-1-(2-morpholin-4-yl-ethyl)-1,5-dihydro-pyrrol-2-one
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[3-(Allyloxy)phényl]-4-(2-furoyl)-3-hydroxy-1-[2-(4-morpholinyl)éthyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-4-(2-furoyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
3-(furan-2-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-4-olate
3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
4-(2-furylcarbonyl)-3-hydroxy-1-(2-morpholin-4-ylethyl)-5-(3-prop-2-enyloxyphenyl)-3-pyrrolin-2-one
4-(furan-2-carbonyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-[3-(prop-2-en-1-yloxy)phenyl]-2,5-dihydro-1H-pyrrol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06486644 [DBID]
MLS000034805 [DBID]
SMR000013765 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 343.1±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.35
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 340.8±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-016  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  458.9
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2572.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -17.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9919  (months      )
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2185
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4026
 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):  8.95E-012 Pa (6.71E-014 mm Hg)
  Log Koa (Koawin est  ): 18.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+005 
       Octanol/air (Koa) model:  6.64E+005 
   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 = 309.8532 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.854 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  645.2
      Log Koc:  2.810 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.831E+016  hours   (1.18E+015 days)
    Half-Life from Model Lake : 3.089E+017  hours   (1.287E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.16e-005       0.774        1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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