ChemSpider 2D Image | 5-Bromo-3-hydroxy-3-[2-(5-isopropyl-2-methylphenyl)-2-oxoethyl]-1-propyl-1,3-dihydro-2H-indol-2-one | C23H26BrNO3

5-Bromo-3-hydroxy-3-[2-(5-isopropyl-2-methylphenyl)-2-oxoethyl]-1-propyl-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC23H26BrNO3
  • Average mass444.361 Da
  • Monoisotopic mass443.109589 Da
  • ChemSpider ID17519761

More details:

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

2H-Indol-2-one, 5-bromo-1,3-dihydro-3-hydroxy-3-[2-[2-methyl-5-(1-methylethyl)phenyl]-2-oxoethyl]-1-propyl- [ACD/Index Name]
5-Brom-3-hydroxy-3-[2-(5-isopropyl-2-methylphenyl)-2-oxoethyl]-1-propyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Bromo-3-hydroxy-3-[2-(5-isopropyl-2-methylphenyl)-2-oxoethyl]-1-propyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Bromo-3-hydroxy-3-[2-(5-isopropyl-2-méthylphényl)-2-oxoéthyl]-1-propyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1-propylindol-2-one
5-Bromo-3-hydroxy-3-[2-(5-isopropyl-2-methyl-phenyl)-2-oxo-ethyl]-1-propyl-1,3-dihydro-indol-2-one
5-bromo-3-hydroxy-3-{2-[2-methyl-5-(propan-2-yl)phenyl]-2-oxoethyl}-1-propyl-1,3-dihydro-2H-indol-2-one
767295-99-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 624.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 331.3±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3539.64
    ACD/KOC (pH 5.5): 12076.43
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3538.73
    ACD/KOC (pH 7.4): 12073.33
    Polar Surface Area: 58 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 335.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-014  (Modified Grain method)
    Subcooled liquid VP: 5.86E-012 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):  0.6131
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -10.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8076  (months      )
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2196
 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):  7.81E-010 Pa (5.86E-012 mm Hg)
  Log Koa (Koawin est  ): 14.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+003 
       Octanol/air (Koa) model:  75.3 
   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 = 115.2692 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 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    :  3892
      Log Koc:  3.590 

 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 = 1.545 (BCF = 35.05)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+009  hours   (6.302E+007 days)
    Half-Life from Model Lake :  1.65E+010  hours   (6.875E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0496          2.18         1000       
   Water     12.5            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement