ChemSpider 2D Image | 4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]-1-cyclohexa-2,5-dienone | C20H14FN3O

4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]-1-cyclohexa-2,5-dienone

  • Molecular FormulaC20H14FN3O
  • Average mass331.343 Da
  • Monoisotopic mass331.112091 Da
  • ChemSpider ID4510271

More details:

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

2,5-Cyclohexadien-1-one, 4-[4-(4-fluorophenyl)-1,3-dihydro-5-(4-pyridinyl)-2H-imidazol-2-ylidene]- [ACD/Index Name]
4-[4-(4-Fluorophenyl)-5-(4-pyridinyl)-1,3-dihydro-2H-imidazol-2-ylidene]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-5-(4-pyridinyl)-1,3-dihydro-2H-imidazol-2-ylidène]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4-[4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1,3-dihydro-2H-imidazol-2-ylidene]cyclohexa-2,5-dien-1-one
4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]-1-cyclohexa-2,5-dienone
4-[4-(4-Fluorphenyl)-5-(4-pyridinyl)-1,3-dihydro-2H-imidazol-2-yliden]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
152121-30-7 [RN]
4-(4-(4-fluorophenyl)-5-(pyridin-4-yl)-1,3-dihydro-2H-imidazol-2-ylidene)cyclohexa-2,5-dien-1-one
4-(4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2(3H)-ylidene)cyclohexa-2,5-dienone
4-(4-(4-fluorophenyl)-5-(pyridin-4-yl)-2H-imidazol-2-yl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3839/0163020 [DBID]
AIDS110355 [DBID]
AIDS-110355 [DBID]
Bio1_000479 [DBID]
Bio1_000968 [DBID]
Bio1_001457 [DBID]
Bio2_000393 [DBID]
Bio2_000873 [DBID]
EU-0100173 [DBID]
KBio2_000446 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 508.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.3±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.96
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 79.64
Polar Surface Area: 54 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 248.3±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.11E-008 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):  1133
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99098 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.278E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -13.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0603
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8722  (months      )
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3823
 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):  6.81E-006 Pa (5.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5012 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.184999 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.050 Hrs
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.551E+005
      Log Koc:  5.190 

 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 = 0.975 (BCF = 9.44)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.654E+011  hours   (1.939E+010 days)
    Half-Life from Model Lake : 5.077E+012  hours   (2.115E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       3.74e-007       0.576        1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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