ChemSpider 2D Image | 3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide | C15H10N2O3

3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide

  • Molecular FormulaC15H10N2O3
  • Average mass266.251 Da
  • Monoisotopic mass266.069153 Da
  • ChemSpider ID604424

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

3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]
171670-94-3 [RN]
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzamide
3-(1,3-dioxobenzo[c]azolin-2-yl)benzamide
3-(1,3-dioxoisoindol-2-yl)benzamide
AC1LEWRD
AGN-PC-0JV1C7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/10185020 [DBID]
TimTec1_002478 [DBID]
ZINC00066045 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 505.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.3±30.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 3.02
    ACD/KOC (pH 5.5): 76.69
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 3.02
    ACD/KOC (pH 7.4): 76.69
    Polar Surface Area: 80 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 69.8±3.0 dyne/cm
    Molar Volume: 185.5±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  4370
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -12.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8309
   Biowin2 (Non-Linear Model)     :   0.8720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1124
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4952
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 12.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9828 E-12 cm3/molecule-sec
      Half-Life =     1.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.2
      Log Koc:  2.547 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.423E+010  hours   (1.843E+009 days)
    Half-Life from Model Lake : 4.825E+011  hours   (2.01E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000395        32.2         1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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