ChemSpider 2D Image | 5-[3-(Allyloxy)phenyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one | C23H26N2O5

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

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID568107

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

2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-5-[3-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
5-(3-Allyloxy-phenyl)-1-(2-dimethylamino-ethyl)-3-hydroxy-4-(5-methyl-furan-2-carbonyl)-1,5-dihydro-pyrrol-2-one
5-[3-(Allyloxy)phenyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[3-(Allyloxy)phenyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[3-(Allyloxy)phényl]-1-[2-(diméthylamino)éthyl]-3-hydroxy-4-(5-méthyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(5-methylfuran-2-carbonyl)-5-[3-(prop-2-en-1-yloxy)phenyl]-2,5-dihydro-1H-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-5-(3-prop-2-enyloxyphenyl)-3-pyrrolin-2-one
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-[(5-methylfuran-2-yl)carbonyl]-5-[3-(prop-2-en-1-yloxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
620116-98-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42048210 [DBID]
BAS 06487594 [DBID]
MLS000033868 [DBID]
SMR000013768 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 595.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 314.1±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.03
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.08
    Polar Surface Area: 83 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 332.8±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) =  1.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  573.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  246.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.85E-015  (Modified Grain method)
        Subcooled liquid VP: 9.89E-013 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):  109.5
           log Kow used: 1.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  183.05 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 :   6.98E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.899E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.62  (KowWin est)
      Log Kaw used:  -15.545  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.165
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9092
       Biowin2 (Non-Linear Model)     :   0.7574
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9876  (months      )
       Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2555
       Biowin6 (MITI Non-Linear Model):   0.0318
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1008
     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):  1.32E-010 Pa (9.89E-013 mm Hg)
      Log Koa (Koawin est  ): 17.165
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.28E+004 
           Octanol/air (Koa) model:  3.59E+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 = 297.1621 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.916 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    :  2511
          Log Koc:  3.400 
    
     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 = -0.294 (BCF = 0.508)
           log Kow used: 1.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.699E+014  hours   (7.081E+012 days)
        Half-Life from Model Lake : 1.854E+015  hours   (7.725E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.01  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  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       9.01e-005       0.805        1000       
       Water     31.9            1.44e+003    1000       
       Soil      68              2.88e+003    1000       
       Sediment  0.0884          1.3e+004     0          
         Persistence Time: 1.57e+003 hr
    
    
    
    
                        

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