ChemSpider 2D Image | 2-(3-Bromo-4-methylphenyl)-5-chloro-1H-isoindole-1,3(2H)-dione | C15H9BrClNO2

2-(3-Bromo-4-methylphenyl)-5-chloro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H9BrClNO2
  • Average mass350.595 Da
  • Monoisotopic mass348.950500 Da
  • ChemSpider ID1026509

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(3-bromo-4-methylphenyl)-5-chloro- [ACD/Index Name]
2-(3-Brom-4-methylphenyl)-5-chlor-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Bromo-4-methylphenyl)-5-chloro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Bromo-4-méthylphényl)-5-chloro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-bromo-4-methylphenyl)-5-chloro-2,3-dihydro-1H-isoindole-1,3-dione
2-(3-bromo-4-methylphenyl)-5-chlorobenzo[c]azoline-1,3-dione
2-(3-bromo-4-methylphenyl)-5-chloroisoindole-1,3-dione
362495-47-4 [RN]
AC1LOERV
AGN-PC-0K269R
More...

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

AK-968/11573065 [DBID]
ZINC00994278 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 506.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.2±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 709.98
    ACD/KOC (pH 5.5): 3824.05
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 709.98
    ACD/KOC (pH 7.4): 3824.05
    Polar Surface Area: 37 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 211.2±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1.979
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.406E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3425
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0069  (months      )
   Biowin4 (Primary Survey Model) :   2.9545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0672
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 10.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  0.0043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2447 E-12 cm3/molecule-sec
      Half-Life =     1.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.3
      Log Koc:  2.490 

 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 = 2.449 (BCF = 280.9)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.374E+004  hours   (2656 days)
    Half-Life from Model Lake : 6.955E+005  hours   (2.898E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.212           25.1         1000       
   Water     10.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  3.86            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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