ChemSpider 2D Image | 1-[3-(Diethylamino)propyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one | C23H27N3O6

1-[3-(Diethylamino)propyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2199796

More details:






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

1-[3-(Diethylamino)propyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Diethylamino)propyl]-3-hydroxy-4-(5-methyl-2-furoyl)-5-(4-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Diéthylamino)propyl]-3-hydroxy-4-(5-méthyl-2-furoyl)-5-(4-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[3-(diethylamino)propyl]-1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-5-(4-nitrophenyl)- [ACD/Index Name]
1-(3-(diethylamino)propyl)-3-hydroxy-4-(5-methylfuran-2-carbonyl)-5-(4-nitrophenyl)-1H-pyrrol-2(5H)-one
1-[3-(diethylamino)propyl]-3-hydroxy-4-(5-methylfuran-2-carbonyl)-5-(4-nitrophenyl)-2,5-dihydro-1H-pyrrol-2-one
1-[3-(diethylamino)propyl]-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-5-(4-nitrophenyl)-3-pyrrolin-2-one
1-[3-(diethylazaniumyl)propyl]-3-(5-methylfuran-2-carbonyl)-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
615274-84-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 338.1±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 117.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.09
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.17
    Polar Surface Area: 120 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 342.0±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) =  1.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  618.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.48E-017  (Modified Grain method)
        Subcooled liquid VP: 3.93E-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):  13.93
           log Kow used: 1.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  47.224 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 :   8.30E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.536E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.98  (KowWin est)
      Log Kaw used:  -16.469  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.449
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4574
       Biowin2 (Non-Linear Model)     :   0.0170
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8076  (months      )
       Biowin4 (Primary Survey Model) :   3.0585  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1393
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2203
     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):  5.24E-012 Pa (3.93E-014 mm Hg)
      Log Koa (Koawin est  ): 18.449
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.73E+005 
           Octanol/air (Koa) model:  6.9E+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 = 231.3157 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.555 Hrs
       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    :  8235
          Log Koc:  3.916 
    
     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 = -0.014 (BCF = 0.9691)
           log Kow used: 1.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.482E+015  hours   (6.176E+013 days)
        Half-Life from Model Lake : 1.617E+016  hours   (6.737E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.23  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.13  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       0.000253        1.06         1000       
       Water     23.6            1.44e+003    1000       
       Soil      76.3            2.88e+003    1000       
       Sediment  0.0911          1.3e+004     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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