ChemSpider 2D Image | 2-[2-Oxo-2-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione | C19H15N3O3

2-[2-Oxo-2-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID702384

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[2-(4,5-dihydro-2-phenyl-1H-imidazol-1-yl)-2-oxoethyl]- [ACD/Index Name]
2-[2-Oxo-2-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-Oxo-2-(2-phenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-Oxo-2-(2-phényl-4,5-dihydro-1H-imidazol-1-yl)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-imidazole, 1-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]-4,5-dihydro-2-phenyl-
2-[2-oxo-2-(2-phenyl(2-imidazolinyl))ethyl]benzo[c]azoline-1,3-dione
2-[2-oxo-2-(2-phenyl-4,5-dihydroimidazol-1-yl)ethyl]isoindole-1,3-dione
2-[2-Oxo-2-(2-phenyl-4,5-dihydro-imidazol-1-yl)-ethyl]-isoindole-1,3-dione
443673-10-7 [RN]

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

AJ-292/41080051 [DBID]
ChemDiv3_005793 [DBID]
EU-0050289 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 509.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.6±30.7 °C
Index of Refraction: 1.697
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.56
ACD/KOC (pH 5.5): 200.60
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.57
ACD/KOC (pH 7.4): 200.83
Polar Surface Area: 70 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 242.5±7.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.91E-010 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):  30.8
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.242E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -13.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9271
   Biowin2 (Non-Linear Model)     :   0.9408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0099
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5865
 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):  2.55E-008 Pa (1.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  5.05E+003 
   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 =  41.6668 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.080 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    :  3219
      Log Koc:  3.508 

 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 = 1.467 (BCF = 29.31)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+012  hours   (5.792E+010 days)
    Half-Life from Model Lake : 1.516E+013  hours   (6.319E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       4.77e-005       6.16         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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