ChemSpider 2D Image | 1-(4-Fluorophenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C23H25FN4O2

1-(4-Fluorophenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC23H25FN4O2
  • Average mass408.469 Da
  • Monoisotopic mass408.196167 Da
  • ChemSpider ID12255657

More details:

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

1-(4-Fluorophenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-{1-[2-(4-morpholinyl)éthyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-4-{1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(4-fluorophenyl)-4-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(4-fluorophenyl)-4-(1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(4-Fluoro-phenyl)-4-[1-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one
1-(4-fluorophenyl)-4-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
1-(4-fluorophenyl)-4-{1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-(4-fluorophenyl)-4-{1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
890643-38-6 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 112.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 15.94
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 32.73
ACD/KOC (pH 7.4): 387.81
Polar Surface Area: 51 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 303.8±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  33.19
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5447
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4970  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1693
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5768
 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):  7.63E-009 Pa (5.72E-011 mm Hg)
  Log Koa (Koawin est  ): 16.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  393 
       Octanol/air (Koa) model:  2.29E+004 
   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 = 251.7735 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  1.313E+004
      Log Koc:  4.118 

 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 = 1.024 (BCF = 10.58)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+013  hours   (1.079E+012 days)
    Half-Life from Model Lake : 2.825E+014  hours   (1.177E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       4.63e-006       1.02         1000       
   Water     17.3            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 3.75e+003 hr

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