ChemSpider 2D Image | 1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-methoxyphenyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one | C28H38N2O5

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

  • Molecular FormulaC28H38N2O5
  • Average mass482.612 Da
  • Monoisotopic mass482.278076 Da
  • ChemSpider ID12277549

More details:

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

1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-methoxyphenyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-methoxyphenyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-méthoxyphényl)-4-(5-méthyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[3-(dibutylamino)propyl]-1,5-dihydro-3-hydroxy-5-(3-methoxyphenyl)-4-[(5-methyl-2-furanyl)carbonyl]- [ACD/Index Name]
1-[3-(dibutylamino)propyl]-3-hydroxy-5-(3-methoxyphenyl)-4-(5-methylfuran-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
1-[3-(dibutylamino)propyl]-3-hydroxy-5-(3-methoxyphenyl)-4-[(5-methyl(2-furyl))carbonyl]-3-pyrrolin-2-one
1-[3-(dibutylamino)propyl]-3-hydroxy-5-(3-methoxyphenyl)-4-[(5-methylfuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
1-[3-(dibutylamino)propyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
879911-52-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 636.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 339.0±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 8.72
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 9.30
Polar Surface Area: 83 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 420.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-017  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.2349
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42952 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 :   3.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -14.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0917
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3192
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4393
 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):  1.83E-012 Pa (1.37E-014 mm Hg)
  Log Koa (Koawin est  ): 19.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+006 
       Octanol/air (Koa) model:  2.52E+006 
   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 = 291.7041 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.400 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    :  5.881E+004
      Log Koc:  4.769 

 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 = 0.702 (BCF = 5.031)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.332E+013  hours   (1.388E+012 days)
    Half-Life from Model Lake : 3.635E+014  hours   (1.515E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0171          0.849        1000       
   Water     13.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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