PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Saturday 15th June 2019 at 8:30 am through to Sunday 16th June 2019 at 11:30 pm (BST).

During this time our website may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 4-(1-Ethyl-1H-benzimidazol-2-yl)-1-(2-fluorophenyl)-2-pyrrolidinone | C19H18FN3O

4-(1-Ethyl-1H-benzimidazol-2-yl)-1-(2-fluorophenyl)-2-pyrrolidinone

  • Molecular FormulaC19H18FN3O
  • Average mass323.364 Da
  • Monoisotopic mass323.143402 Da
  • ChemSpider ID3941213

More details:






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

2-Pyrrolidinone, 4-(1-ethyl-1H-benzimidazol-2-yl)-1-(2-fluorophenyl)- [ACD/Index Name]
4-(1-Ethyl-1H-benzimidazol-2-yl)-1-(2-fluorophenyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-(1-Éthyl-1H-benzimidazol-2-yl)-1-(2-fluorophényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(1-Ethyl-1H-benzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
4-(1-Ethyl-1H-benzimidazol-2-yl)-1-(2-fluorphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-(1-ethyl-1H-benzo[d]imidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
4-(1-Ethyl-1H-benzoimidazol-2-yl)-1-(2-fluoro-phenyl)-pyrrolidin-2-one
4-(1-ethylbenzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 49.37
ACD/KOC (pH 5.5): 449.05
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.56
ACD/KOC (pH 7.4): 1005.67
Polar Surface Area: 38 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 250.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-011  (Modified Grain method)
    Subcooled liquid VP: 8.05E-009 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):  10.73
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0484
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9486  (months      )
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0394
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8702
 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):  1.07E-006 Pa (8.05E-009 mm Hg)
  Log Koa (Koawin est  ): 12.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2230 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.444E+004
      Log Koc:  4.160 

 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 = 1.933 (BCF = 85.8)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.857E+007  hours   (3.274E+006 days)
    Half-Life from Model Lake : 8.571E+008  hours   (3.571E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.00905         2.56         1000       
   Water     10              1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.704           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement