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ChemSpider 2D Image | 2-[(4-Bromobenzoyl)oxy]-1H-isoindole-1,3(2H)-dione | C15H8BrNO4

2-[(4-Bromobenzoyl)oxy]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H8BrNO4
  • Average mass346.132 Da
  • Monoisotopic mass344.963654 Da
  • ChemSpider ID689613

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[(4-bromobenzoyl)oxy]- [ACD/Index Name]
2-[(4-Brombenzoyl)oxy]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(4-Bromobenzoyl)oxy]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(4-Bromobenzoyl)oxy]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl 4-bromobenzoate
1,3-dioxobenzo[c]azolin-2-yl 4-bromobenzoate
1,3-dioxoisoindolin-2-yl 4-bromobenzoate
2-{[(4-bromophenyl)carbonyl]oxy}-1H-isoindole-1,3(2H)-dione
413594-59-9 [RN]
4-Bromo-benzoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-yl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 483.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.3±29.3 °C
    Index of Refraction: 1.710
    Molar Refractivity: 77.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.79
    ACD/KOC (pH 5.5): 1419.37
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.79
    ACD/KOC (pH 7.4): 1419.37
    Polar Surface Area: 64 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 75.0±5.0 dyne/cm
    Molar Volume: 196.9±5.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  63.32
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.984E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4724
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0851
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 10.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8681 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3808
      Log Koc:  3.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.355E+004  L/mol-sec
  Kb Half-Life at pH 8:      51.144  seconds
  Kb Half-Life at pH 7:       8.524  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.116 (BCF = 13.05)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+007  hours   (4.323E+005 days)
    Half-Life from Model Lake : 1.132E+008  hours   (4.716E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0708          15.2         1000       
   Water     18.3            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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