ChemSpider 2D Image | N-(3-Bromophenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide | C18H15BrN2O3

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

  • Molecular FormulaC18H15BrN2O3
  • Average mass387.227 Da
  • Monoisotopic mass386.026611 Da
  • ChemSpider ID1672766

More details:

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

2H-Isoindole-2-butanamide, N-(3-bromophenyl)-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(3-Bromophenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide [ACD/IUPAC Name]
N-(3-Bromophényl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide [French] [ACD/IUPAC Name]
N-(3-Bromphenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamid [German] [ACD/IUPAC Name]
N-(3-Bromo-phenyl)-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyramide
N-(3-bromophenyl)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

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

ZINC02883571 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 581.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.5±25.9 °C
Index of Refraction: 1.667
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 327.69
ACD/KOC (pH 5.5): 2198.73
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 327.69
ACD/KOC (pH 7.4): 2198.73
Polar Surface Area: 66 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 250.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-014  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  2.813
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.944E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.1859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1532  (months      )
   Biowin4 (Primary Survey Model) :   3.3410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0675
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4173
 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):  3.37E-009 Pa (2.53E-011 mm Hg)
  Log Koa (Koawin est  ): 16.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  889 
       Octanol/air (Koa) model:  2.03E+004 
   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 =  33.6177 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.818 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    :  453.8
      Log Koc:  2.657 

 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 = 2.109 (BCF = 128.6)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.728E+011  hours   (3.637E+010 days)
    Half-Life from Model Lake : 9.522E+012  hours   (3.967E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00041         7.64         1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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