ChemSpider 2D Image | N-(4-Bromophenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide | C17H13BrN2O3

N-(4-Bromophenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

  • Molecular FormulaC17H13BrN2O3
  • Average mass373.201 Da
  • Monoisotopic mass372.010956 Da
  • ChemSpider ID2066914

More details:

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

2H-Isoindole-2-acetamide, N-(4-bromophenyl)-1,3-dihydro-α-methyl-1,3-dioxo- [ACD/Index Name]
N-(4-Bromophenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamid [German] [ACD/IUPAC Name]
2-(1,3-dioxobenzo[c]azolin-2-yl)-N-(4-bromophenyl)propanamide
303795-75-7 [RN]
MFCD00522631
N-(4-Bromo-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
N-(4-bromophenyl)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
N-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide

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

BAS 00380538 [DBID]
CBDivE_007030 [DBID]
ZINC00626127 [DBID]
ZINC00626130 [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: 558.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.3±25.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.68
    ACD/KOC (pH 5.5): 1366.92
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.68
    ACD/KOC (pH 7.4): 1366.92
    Polar Surface Area: 66 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 231.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.76E-011 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):  10.41
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6697
   Biowin2 (Non-Linear Model)     :   0.2180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1842  (months      )
   Biowin4 (Primary Survey Model) :   3.3612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0893
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7407
 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):  1.03E-008 Pa (7.76E-011 mm Hg)
  Log Koa (Koawin est  ): 15.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  290 
       Octanol/air (Koa) model:  365 
   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 =  25.8039 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.974 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    :  225.2
      Log Koc:  2.352 

 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 = 1.675 (BCF = 47.26)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.712E+010  hours   (2.38E+009 days)
    Half-Life from Model Lake : 6.232E+011  hours   (2.597E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00199         9.95         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.315           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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