ChemSpider 2D Image | 5-(3-Bromophenyl)-1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C23H25BrN2O3

5-(3-Bromophenyl)-1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID11966063

More details:

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

2H-Pyrrol-2-one, 5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-1,5-dihydro-3-hydroxy- [ACD/Index Name]
5-(3-Bromophenyl)-1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Bromophényl)-1-[2-(diméthylamino)éthyl]-4-(2,5-diméthylbenzoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(3-Bromphenyl)-1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)carbonyl]-5-(3-bromophenyl)-3-hydroxy-3-pyrrolin-2-one
5-(3-bromophenyl)-1-(2-(dimethylamino)ethyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1H-pyrrol-2(5H)-one
5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.6±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 8.14
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 8.50
Polar Surface Area: 61 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 330.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-016  (Modified Grain method)
    Subcooled liquid VP: 3.01E-013 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):  3.622
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.019 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 :   3.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -14.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.0533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0693
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5514
 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):  4.01E-011 Pa (3.01E-013 mm Hg)
  Log Koa (Koawin est  ): 17.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+004 
       Octanol/air (Koa) model:  1.55E+005 
   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 = 126.5017 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   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    :  5121
      Log Koc:  3.709 

 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 = 0.775 (BCF = 5.958)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+013  hours   (1.317E+012 days)
    Half-Life from Model Lake : 3.449E+014  hours   (1.437E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000415        1.87         1000       
   Water     6.83            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.197           3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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