ChemSpider 2D Image | 1-[3-(Diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one | C28H38N2O6

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

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID3753508

More details:

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

1-[3-(Diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(Diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[3-(Diéthylamino)propyl]-5-(3-éthoxy-4-propoxyphényl)-3-hydroxy-4-(5-méthyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[3-(diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-1,5-dihydro-3-hydroxy-4-[(5-methyl-2-furanyl)carbonyl]- [ACD/Index Name]
1-[3-(diethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
1-[3-(diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-4-(5-methylfuran-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
1-[3-(diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-3-pyrrolin-2-one
1-[3-(diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.4±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.43
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.75
Polar Surface Area: 92 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 427.7±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-018  (Modified Grain method)
    Subcooled liquid VP: 5.67E-015 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):  1.149
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71908 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 :   1.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.911E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -16.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9991
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7347  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4096
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6359
 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):  7.56E-013 Pa (5.67E-015 mm Hg)
  Log Koa (Koawin est  ): 19.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E+006 
       Octanol/air (Koa) model:  6.65E+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 = 291.4856 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.420 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    :  2.317E+004
      Log Koc:  4.365 

 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 = 0.988 (BCF = 9.724)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.601E+014  hours   (3.167E+013 days)
    Half-Life from Model Lake : 8.292E+015  hours   (3.455E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000925        0.85         1000       
   Water     5.72            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.338           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

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