ChemSpider 2D Image | 3-(5,6-Dimethyl-1H-benzimidazol-1-yl)-1-(4-methoxyphenyl)-2,5-pyrrolidinedione | C20H19N3O3

3-(5,6-Dimethyl-1H-benzimidazol-1-yl)-1-(4-methoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC20H19N3O3
  • Average mass349.383 Da
  • Monoisotopic mass349.142639 Da
  • ChemSpider ID2222956

More details:

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

2,5-Pyrrolidinedione, 3-(5,6-dimethyl-1H-benzimidazol-1-yl)-1-(4-methoxyphenyl)- [ACD/Index Name]
3-(5,6-Dimethyl-1H-benzimidazol-1-yl)-1-(4-methoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(5,6-Dimethyl-1H-benzimidazol-1-yl)-1-(4-methoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(5,6-Diméthyl-1H-benzimidazol-1-yl)-1-(4-méthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(5,6-Dimethyl-benzoimidazol-1-yl)-1-(4-methoxy-phenyl)-pyrrolidine-2,5-dione
3-(5,6-dimethyl-1H-benzimidazol-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-(5,6-dimethyl-1H-benzo[d]imidazol-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
49692-13-9 [RN]

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

BAS 07330364 [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: 658.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.7±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.20
ACD/KOC (pH 5.5): 213.42
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.83
ACD/KOC (pH 7.4): 239.69
Polar Surface Area: 64 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 265.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  23.94
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.315E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8225
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2192  (months      )
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5576
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 13.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  4.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9388 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 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    :  1808
      Log Koc:  3.257 

 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 = 1.479 (BCF = 30.13)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+009  hours   (4.569E+007 days)
    Half-Life from Model Lake : 1.196E+010  hours   (4.984E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0478          1.93         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.272           1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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