ChemSpider 2D Image | 2-Oxo-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]ethyl 2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate | C26H20N4O6

2-Oxo-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]ethyl 2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC26H20N4O6
  • Average mass484.460 Da
  • Monoisotopic mass484.138275 Da
  • ChemSpider ID4029585

More details:

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

1H-Isoindole-5-carboxylic acid, 2-(2,5-dimethylphenyl)-2,3-dihydro-1,3-dioxo-, 2-[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]-2-oxoethyl ester [ACD/Index Name]
2-(2,5-Diméthylphényl)-1,3-dioxo-5-isoindolinecarboxylate de 2-oxo-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]ethyl 2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
2-Oxo-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]ethyl-2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 76.95
ACD/KOC (pH 5.5): 779.35
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 76.97
ACD/KOC (pH 7.4): 779.53
Polar Surface Area: 134 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 332.3±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  824.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-020  (Modified Grain method)
    Subcooled liquid VP: 6.9E-017 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):  115.2
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.470E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -23.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0106
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0586
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0706
 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):  9.2E-015 Pa (6.9E-017 mm Hg)
  Log Koa (Koawin est  ): 24.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E+008 
       Octanol/air (Koa) model:  2.26E+012 
   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 = 159.8466 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  918.9
      Log Koc:  2.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.875E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.791  days   
  Kb Half-Life at pH 7:      27.905  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.105 (BCF = 1.274)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.324E+022  hours   (1.802E+021 days)
    Half-Life from Model Lake : 4.718E+023  hours   (1.966E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.28e-008       1.52         1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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