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

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

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID12234961

More details:

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

2H-Pyrrol-2-one, 5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-1,5-dihydro-3-hydroxy-4-(4-methylbenzoyl)- [ACD/Index Name]
5-(3-Bromophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Bromophényl)-1-[3-(diméthylamino)propyl]-3-hydroxy-4-(4-méthylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(3-Bromphenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[3-(dimethylamino)propyl]-5-(3-bromophenyl)-3-hydroxy-4-[(4-methylphenyl)carbonyl]-3-pyrrolin-2-one
381713-95-7 [RN]
5-(3-bromophenyl)-1-(3-(dimethylamino)propyl)-3-hydroxy-4-(4-methylbenzoyl)-1H-pyrrol-2(5H)-one
5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(4-methylphenyl)carbonyl]-1,5-dihydro-2H-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: 605.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 320.0±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 116.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.80
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.10
    Polar Surface Area: 61 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 330.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.09  (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):  4.045
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.409 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 :   4.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -14.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6446
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8061  (months      )
   Biowin4 (Primary Survey Model) :   2.9905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0854
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2491
 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  ): 17.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+004 
       Octanol/air (Koa) model:  1.12E+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 = 126.7307 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 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    :  5713
      Log Koc:  3.757 

 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 = 0.732 (BCF = 5.393)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.631E+013  hours   (1.096E+012 days)
    Half-Life from Model Lake :  2.87E+014  hours   (1.196E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00122         1.87         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.247           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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