ChemSpider 2D Image | 5-[4-(Dimethylamino)phenyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one | C28H35N3O4

5-[4-(Dimethylamino)phenyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC28H35N3O4
  • Average mass477.595 Da
  • Monoisotopic mass477.262756 Da
  • ChemSpider ID11966138

More details:

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

2H-Pyrrol-2-one, 5-[4-(dimethylamino)phenyl]-4-(2,5-dimethylbenzoyl)-1,5-dihydro-3-hydroxy-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
5-[4-(Dimethylamino)phenyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[4-(Dimethylamino)phenyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[4-(Diméthylamino)phényl]-4-(2,5-diméthylbenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-[4-(Dimethylamino)phenyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-1,5-dihydro-2H-pyrrol-2-one
5-(4-(dimethylamino)phenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-1H-pyrrol-2(5H)-one
5-[4-(dimethylamino)phenyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one
5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)carbonyl]-3-hydroxy-1-(3-morpholin-4-ylpropyl)-3-pyrrolin-2-one
5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)carbonyl]-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-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: 695.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 137.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.03
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.29
Polar Surface Area: 73 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 392.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-018  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  8.908
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.66 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 :   1.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.617E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -18.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2473
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5590  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7485  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1128
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3376
 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):  3.72E-013 Pa (2.79E-015 mm Hg)
  Log Koa (Koawin est  ): 20.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+006 
       Octanol/air (Koa) model:  1.05E+008 
   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 = 394.1334 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.539 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
   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    :  1131
      Log Koc:  3.053 

 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 = 0.307 (BCF = 2.027)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.886E+016  hours   (3.702E+015 days)
    Half-Life from Model Lake : 9.693E+017  hours   (4.039E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.97e-005       0.634        1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

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