ChemSpider 2D Image | 4-Acetyl-5-(4-bromo-phenyl)-1-hexyl-3-hydroxy-1,5-dihydro-pyrrol-2-one | C18H22BrNO3

4-Acetyl-5-(4-bromo-phenyl)-1-hexyl-3-hydroxy-1,5-dihydro-pyrrol-2-one

  • Molecular FormulaC18H22BrNO3
  • Average mass380.276 Da
  • Monoisotopic mass379.078308 Da
  • ChemSpider ID2150426

More details:

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

2H-Pyrrol-2-one, 4-acetyl-5-(4-bromophenyl)-1-hexyl-1,5-dihydro-3-hydroxy- [ACD/Index Name]
4-Acetyl-5-(4-bromophenyl)-1-hexyl-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-Acétyl-5-(4-bromophényl)-1-hexyl-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
4-Acetyl-5-(4-bromo-phenyl)-1-hexyl-3-hydroxy-1,5-dihydro-pyrrol-2-one
4-Acetyl-5-(4-bromphenyl)-1-hexyl-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
332052-80-9 [RN]
3-acetyl-2-(4-bromophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
4-ACETYL-5-(4-BROMOPHENYL)-1-HEXYL-3-HYDROXY-5H-PYRROL-2-ONE
AC1MEB48
AGN-PC-0KMBCF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12352118 [DBID]
BAS 00866906 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 539.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 280.0±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 34.40
    ACD/KOC (pH 5.5): 221.79
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.83
    Polar Surface Area: 58 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 277.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-010 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):  1.345
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.167E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9403
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4241
   Biowin6 (MITI Non-Linear Model):   0.2145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6865
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 14.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  68.5 
   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 =  66.7250 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 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    :  425.5
      Log Koc:  2.629 

 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 = 2.437 (BCF = 273.4)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+009  hours   (4.619E+007 days)
    Half-Life from Model Lake : 1.209E+010  hours   (5.039E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0427          2.69         1000       
   Water     13.1            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  3.65            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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