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ChemSpider 2D Image | 5-[4-(Allyloxy)phenyl]-4-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one | C27H28N2O7

5-[4-(Allyloxy)phenyl]-4-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC27H28N2O7
  • Average mass492.520 Da
  • Monoisotopic mass492.189636 Da
  • ChemSpider ID12224828

More details:

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

2H-Pyrrol-2-one, 4-(1,3-benzodioxol-5-ylcarbonyl)-1,5-dihydro-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-5-[4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
5-[4-(Allyloxy)phenyl]-4-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[4-(Allyloxy)phenyl]-4-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxy-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[4-(Allyloxy)phényl]-4-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxy-1-[2-(4-morpholinyl)éthyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-[4-(Allyloxy)phenyl]-4-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
4-(2H-1,3-benzodioxole-5-carbonyl)-3-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-[4-(prop-2-en-1-yloxy)phenyl]-2,5-dihydro-1H-pyrrol-2-one
5-(4-(allyloxy)phenyl)-4-(benzo[d][1,3]dioxole-5-carbonyl)-3-hydroxy-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 386.7±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 369.2±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-019  (Modified Grain method)
    Subcooled liquid VP: 5.05E-016 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):  32.81
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.718E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -20.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7319
   Biowin2 (Non-Linear Model)     :   0.6138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7562  (months      )
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4679
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1666
 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):  6.73E-014 Pa (5.05E-016 mm Hg)
  Log Koa (Koawin est  ): 22.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+007 
       Octanol/air (Koa) model:  4.95E+009 
   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 = 266.9380 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.850 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   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    :  1630
      Log Koc:  3.212 

 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 = -0.290 (BCF = 0.5132)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+019  hours   (1.072E+018 days)
    Half-Life from Model Lake : 2.807E+020  hours   (1.17E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.7e-006        0.889        1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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