ChemSpider 2D Image | 5-(3,4-Diethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one | C25H32N2O6

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

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID3442128

More details:

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

1H-Pyrrole-1-propanaminium, 2-(3,4-diethoxyphenyl)-2,5-dihydro-4-hydroxy-N,N-dimethyl-3-[(5-methyl-2-furanyl)carbonyl]-5-oxo-, inner salt [ACD/Index Name]
2H-Pyrrol-2-one, 5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]-
5-(3,4-Diethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one
5-(3,4-Diethoxyphenyl)-1-[3-(dimethylammonio)propyl]-4-(5-methyl-2-furoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olat [German] [ACD/IUPAC Name]
5-(3,4-Diethoxyphenyl)-1-[3-(dimethylammonio)propyl]-4-(5-methyl-2-furoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [ACD/IUPAC Name]
5-(3,4-Diéthoxyphényl)-1-[3-(diméthylammonio)propyl]-4-(5-méthyl-2-furoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [French] [ACD/IUPAC Name]
5-(3,4-diethoxyphenyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-4-(5-methylfuran-2-carbonyl)-1H-pyrrol-2(5H)-one
5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(5-methylfuran-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-3-pyrrolin-2-one
620119-10-0 [RN]

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

    Density:
    Boiling Point: 617.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 327.1±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.29
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.37
    Polar Surface Area: 96 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-016  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  38.59
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.887 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 :   7.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.724E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -16.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0191
   Biowin2 (Non-Linear Model)     :   0.9389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8277  (months      )
   Biowin4 (Primary Survey Model) :   3.2994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3866
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7139
 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):  9.64E-012 Pa (7.23E-014 mm Hg)
  Log Koa (Koawin est  ): 18.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+005 
       Octanol/air (Koa) model:  5.27E+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 = 272.0376 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.309 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    :  3365
      Log Koc:  3.527 

 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 = -0.147 (BCF = 0.7135)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+015  hours   (7.082E+013 days)
    Half-Life from Model Lake : 1.854E+016  hours   (7.726E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00013         0.908        1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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