ChemSpider 2D Image | 3-Benzoimidazol-1-yl-1-(3-ethoxy-phenyl)-pyrrolidine-2,5-dione | C19H17N3O3

3-Benzoimidazol-1-yl-1-(3-ethoxy-phenyl)-pyrrolidine-2,5-dione

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID2223063

More details:

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

2,5-Pyrrolidinedione, 3-(1H-benzimidazol-1-yl)-1-(3-ethoxyphenyl)- [ACD/Index Name]
3-(1H-Benzimidazol-1-yl)-1-(3-ethoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-1-yl)-1-(3-ethoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(1H-Benzimidazol-1-yl)-1-(3-éthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-Benzoimidazol-1-yl-1-(3-ethoxy-phenyl)-pyrrolidine-2,5-dione
3-(1H-benzimidazol-1-yl)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
3-(benzimidazol-1-yl)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
3-benzimidazolyl-1-(3-ethoxyphenyl)azolidine-2,5-dione
590379-40-1 [RN]

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

A3252/0138218 [DBID]
BAS 07330555 [DBID]
MLS000063671 [DBID]
SMR000075370 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.7±34.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 93.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.10
    ACD/KOC (pH 5.5): 154.21
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.36
    ACD/KOC (pH 7.4): 159.06
    Polar Surface Area: 64 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 250.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  95.24
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.726E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7198
   Biowin2 (Non-Linear Model)     :   0.6212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0656
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0211
 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):  5.59E-009 Pa (4.19E-011 mm Hg)
  Log Koa (Koawin est  ): 12.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  537 
       Octanol/air (Koa) model:  0.935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.4903 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 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    :  1245
      Log Koc:  3.095 

 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 = 1.014 (BCF = 10.33)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.837E+008  hours   (4.099E+007 days)
    Half-Life from Model Lake : 1.073E+010  hours   (4.471E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0568          1.39         1000       
   Water     24.8            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


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