ChemSpider 2D Image | 4-Benzoyl-1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C26H32N2O5

4-Benzoyl-1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC26H32N2O5
  • Average mass452.543 Da
  • Monoisotopic mass452.231110 Da
  • ChemSpider ID12273387

More details:

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

2H-Pyrrol-2-one, 4-benzoyl-1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-1,5-dihydro-3-hydroxy- [ACD/Index Name]
4-Benzoyl-1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-Benzoyl-1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Benzoyl-1-[3-(diéthylamino)propyl]-5-(2,5-diméthoxyphényl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-3-hydroxy-4-(phenylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-3-hydroxy-4-(phenylcarbonyl)-3-pyrrolin-2-one
4-benzoyl-1-(3-(diethylamino)propyl)-5-(2,5-dimethoxyphenyl)-3-hydroxy-1H-pyrrol-2(5H)-one
4-benzoyl-1-[3-(diethylamino)propyl]-5-(2,5-dimethoxyphenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
615270-23-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 620.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 329.0±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 127.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.81
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.01
    Polar Surface Area: 79 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 379.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-017  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  7.725
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.444E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -20.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0945
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9333  (months      )
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3816
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4103
 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):  5.17E-012 Pa (3.88E-014 mm Hg)
  Log Koa (Koawin est  ): 22.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E+005 
       Octanol/air (Koa) model:  1.75E+010 
   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 = 181.7870 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  2074
      Log Koc:  3.317 

 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 = 0.506 (BCF = 3.206)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.933E+018  hours   (3.306E+017 days)
    Half-Life from Model Lake : 8.654E+019  hours   (3.606E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.67e-008       0.83         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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