ChemSpider 2D Image | 1-Benzyl-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-2,5-pyrrolidinedione | C23H24N4O3

1-Benzyl-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC23H24N4O3
  • Average mass404.462 Da
  • Monoisotopic mass404.184845 Da
  • ChemSpider ID2254505

More details:

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

1-Benzyl-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-Benzyl-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-Benzyl-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-pipéridinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 3-[4-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-3-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-2,5-dione
1-Benzyl-3-[4-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin-1-yl]-pyrrolidine-2,5-dione
3-[4-(2-oxo(3-hydrobenzimidazolyl))piperidyl]-1-benzylazolidine-2,5-dione

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

A3746/0158788 [DBID]
MLS000052729 [DBID]
SMR000082495 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 123.17
ACD/KOC (pH 5.5): 1010.99
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.61
ACD/KOC (pH 7.4): 1318.31
Polar Surface Area: 73 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 298.0±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-016  (Modified Grain method)
    Subcooled liquid VP: 8.4E-013 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):  47.45
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.635E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -18.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4778
   Biowin2 (Non-Linear Model)     :   0.0408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0725  (months      )
   Biowin4 (Primary Survey Model) :   2.9811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4342
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4080
 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):  1.12E-010 Pa (8.4E-013 mm Hg)
  Log Koa (Koawin est  ): 20.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  1.82E+008 
   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 = 183.7405 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 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    :  2.827E+004
      Log Koc:  4.451 

 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 = 0.907 (BCF = 8.069)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+017  hours   (1.208E+016 days)
    Half-Life from Model Lake : 3.164E+018  hours   (1.318E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       6.43e-008       1.4          1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement