ChemSpider 2D Image | 3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]-4-bromo-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one | C18H14BrNO5

3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]-4-bromo-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC18H14BrNO5
  • Average mass404.211 Da
  • Monoisotopic mass403.005524 Da
  • ChemSpider ID3216889

More details:

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

2H-Indol-2-one, 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-4-bromo-1,3-dihydro-3-hydroxy-5-methyl- [ACD/Index Name]
3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]-4-brom-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]-4-bromo-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[2-(1,3-Benzodioxol-5-yl)-2-oxoéthyl]-4-bromo-3-hydroxy-5-méthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethyl)-4-bromo-3-hydroxy-5-methylindolin-2-one
3-(2-Benzo[1,3]dioxol-5-yl-2-oxo-ethyl)-4-bromo-3-hydroxy-5-methyl-1,3-dihydro-indol-2-one
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-4-bromo-3-hydroxy-5-methyl-1H-indol-2-one
442664-37-1 [RN]

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

A2810/0118845 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 637.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 339.2±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 47.05
    ACD/KOC (pH 5.5): 548.10
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 47.04
    ACD/KOC (pH 7.4): 547.99
    Polar Surface Area: 85 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 247.1±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  5964
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -12.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1527
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0287  (months      )
   Biowin4 (Primary Survey Model) :   3.3102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0218
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1545
 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):  3.55E-010 Pa (2.66E-012 mm Hg)
  Log Koa (Koawin est  ): 12.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+003 
       Octanol/air (Koa) model:  0.545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 348.7535 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.082 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.720800 E-17 cm3/molecule-sec
      Half-Life =     0.171 Days (at 7E11 mol/cm3)
      Half-Life =      4.092 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+011  hours   (1.044E+010 days)
    Half-Life from Model Lake : 2.732E+012  hours   (1.138E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0169          0.624        1000       
   Water     51.9            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 932 hr

    Click to predict properties on the Chemicalize site


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