ChemSpider 2D Image | 4-[4-(Allyloxy)benzoyl]-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one | C26H29N3O6

4-[4-(Allyloxy)benzoyl]-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H29N3O6
  • Average mass479.525 Da
  • Monoisotopic mass479.205627 Da
  • ChemSpider ID11903844

More details:

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

2H-Pyrrol-2-one, 1-[2-(diethylamino)ethyl]-1,5-dihydro-3-hydroxy-5-(3-nitrophenyl)-4-[4-(2-propen-1-yloxy)benzoyl]- [ACD/Index Name]
4-[4-(Allyloxy)benzoyl]-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)benzoyl]-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-[4-(Allyloxy)benzoyl]-1-[2-(diéthylamino)éthyl]-3-hydroxy-5-(3-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[2-(diethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-4-[(4-prop-2-enyloxyphenyl)carbonyl]-3-pyrrolin-2-one
1-[2-(diethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-4-[4-(prop-2-en-1-yloxy)benzoyl]-2,5-dihydro-1H-pyrrol-2-one
1-[2-(diethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-4-{[4-(prop-2-en-1-yloxy)phenyl]carbonyl}-1,5-dihydro-2H-pyrrol-2-one
4-(4-(allyloxy)benzoyl)-1-(2-(diethylamino)ethyl)-3-hydroxy-5-(3-nitrophenyl)-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: 666.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.6±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 131.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.56
Polar Surface Area: 116 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 378.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-018  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  1.772
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.225 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 :   4.41E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.264E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -17.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5166
   Biowin2 (Non-Linear Model)     :   0.0508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0637
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0819
 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):  2.24E-013 Pa (1.68E-015 mm Hg)
  Log Koa (Koawin est  ): 20.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+007 
       Octanol/air (Koa) model:  7.66E+007 
   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 = 184.8112 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   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    :  1.231E+004
      Log Koc:  4.090 

 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 = 0.576 (BCF = 3.771)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+016  hours   (1.211E+015 days)
    Half-Life from Model Lake : 3.172E+017  hours   (1.321E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000117        1.24         1000       
   Water     8.97            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.63e+003 hr

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