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Search term: MF = 'C_{18}H_{16}BrNO_{3}'
ChemSpider 2D Image | 3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one | C18H16BrNO3

3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

  • Molecular FormulaC18H16BrNO3
  • Average mass374.228 Da
  • Monoisotopic mass373.031342 Da
  • ChemSpider ID2183940

More details:

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

2H-Indol-2-one, 3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-1,3-dihydro-3-hydroxy- [ACD/Index Name]
3-[2-(4-Bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(4-Bromophényl)-2-oxoéthyl]-1-éthyl-3-hydroxy-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxy-2,3-dihydro-1H-indol-2-one
3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
3-[2-(4-Bromphenyl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
3-[2-(4-Bromo-phenyl)-2-oxo-ethyl]-1-ethyl-3-hydroxy-1,3-dihydro-indol-2-one
421578-83-8 [RN]
AC1MEWON
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 605.8±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: 320.2±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.27
    ACD/KOC (pH 5.5): 914.94
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.25
    ACD/KOC (pH 7.4): 914.73
    Polar Surface Area: 58 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 252.2±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-012  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  19.47
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1378.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.0302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9473  (months      )
   Biowin4 (Primary Survey Model) :   3.1841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2425
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2489
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 13.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  5.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8832 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  94.76
      Log Koc:  1.977 

 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 = 0.584 (BCF = 3.833)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+009  hours   (6.981E+007 days)
    Half-Life from Model Lake : 1.828E+010  hours   (7.616E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0156          11.2         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.181           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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