ChemSpider 2D Image | 1-[3-(Diethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one | C26H34N2O4

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

  • Molecular FormulaC26H34N2O4
  • Average mass438.559 Da
  • Monoisotopic mass438.251862 Da
  • ChemSpider ID2549619

More details:

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

1-[3-(Diethylamino)propyl]-3-hydroxy-5-(4-isopropylphenyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one
1-[3-(Diethylammonio)propyl]-5-(4-isopropylphenyl)-4-(5-methyl-2-furoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olat [German] [ACD/IUPAC Name]
1-[3-(Diethylammonio)propyl]-5-(4-isopropylphenyl)-4-(5-methyl-2-furoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [ACD/IUPAC Name]
1-[3-(Diéthylammonio)propyl]-5-(4-isopropylphényl)-4-(5-méthyl-2-furoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [French] [ACD/IUPAC Name]
1H-Pyrrole-1-propanaminium, N,N-diethyl-2,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]-4-[(5-methyl-2-furanyl)carbonyl]-2-oxo-, inner salt [ACD/Index Name]
2H-Pyrrol-2-one, 1-[3-(diethylamino)propyl]-1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]-4-[(5-methyl-2-furanyl)carbonyl]-
(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
1-(3-(diethylamino)propyl)-3-hydroxy-5-(4-isopropylphenyl)-4-(5-methylfuran-2-carbonyl)-1H-pyrrol-2(5H)-one
1-[3-(diethylamino)propyl]-3-hydroxy-4-(5-methylfuran-2-carbonyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
1-[3-(diethylamino)propyl]-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-5-[4-(met hylethyl)phenyl]-3-pyrrolin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 597.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 315.3±30.1 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.36
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.67
    Polar Surface Area: 78 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-016  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  1.423
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9173 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 :   4.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.775E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -13.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8185
   Biowin2 (Non-Linear Model)     :   0.2826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9088  (months      )
   Biowin4 (Primary Survey Model) :   3.1026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0480
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2467
 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):  3.97E-011 Pa (2.98E-013 mm Hg)
  Log Koa (Koawin est  ): 17.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+004 
       Octanol/air (Koa) model:  6.12E+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 = 238.5788 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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    :  3.526E+004
      Log Koc:  4.547 

 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 = 1.248 (BCF = 17.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.998E+012  hours   (1.249E+011 days)
    Half-Life from Model Lake :  3.27E+013  hours   (1.363E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00743         1.03         1000       
   Water     10.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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