Found 1389 results

Search term: MF = 'C_{24}H_{26}N_{2}O_{7}'
ChemSpider 2D Image | 4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(5-methyl-2-furyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one | C24H26N2O7

4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(5-methyl-2-furyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC24H26N2O7
  • Average mass454.472 Da
  • Monoisotopic mass454.174011 Da
  • ChemSpider ID12221015

More details:

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

2H-Pyrrol-2-one, 4-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1,5-dihydro-3-hydroxy-5-(5-methyl-2-furanyl)-1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(5-methyl-2-furyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(5-methyl-2-furyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(5-méthyl-2-furyl)-1-[2-(4-morpholinyl)éthyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(5-methyl-2-furyl)-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(5-methylfuran-2-yl)-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-hydroxy-5-(5-methylfuran-2-yl)-1-[2-(morpholin-4-yl)ethyl]-2,5-dihydro-1H-pyrrol-2-one
4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-3-hydroxy-5-(5-methylfuran-2-yl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one
4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonyl)-3-hydroxy-5-(5-methyl(2-furyl))-1-(2-morpholin-4-ylethyl)-3-pyrrolin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 678.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±3.0 kJ/mol
    Flash Point: 363.8±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.67
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 333.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-017  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  427.7
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4104.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.643E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -19.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6728
   Biowin2 (Non-Linear Model)     :   0.3391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8235  (months      )
   Biowin4 (Primary Survey Model) :   3.2927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3626
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4509
 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):  1.48E-012 Pa (1.11E-014 mm Hg)
  Log Koa (Koawin est  ): 20.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+006 
       Octanol/air (Koa) model:  2.52E+007 
   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 = 348.2586 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.113 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  247.9
      Log Koc:  2.394 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+018  hours   (5.474E+016 days)
    Half-Life from Model Lake : 1.433E+019  hours   (5.972E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.67e-006       0.715        1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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