ChemSpider 2D Image | (5Z)-3-(4-Fluorobenzyl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-2,4-imidazolidinedione | C21H14F2N2O3

(5Z)-3-(4-Fluorobenzyl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-2,4-imidazolidinedione

  • Molecular FormulaC21H14F2N2O3
  • Average mass380.344 Da
  • Monoisotopic mass380.097260 Da
  • ChemSpider ID1514062

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-(4-Fluorbenzyl)-5-{[5-(3-fluorphenyl)-2-furyl]methylen}-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5Z)-3-(4-Fluorobenzyl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-2,4-imidazolidinedione [ACD/IUPAC Name]
(5Z)-3-(4-Fluorobenzyl)-5-{[5-(3-fluorophényl)-2-furyl]méthylène}-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(5Z)-3-(4-Fluorobenzyl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-2-hydroxy-3,5-dihydro-4H-imidazol-4-one
2,4-Imidazolidinedione, 5-[[5-(3-fluorophenyl)-2-furanyl]methylene]-3-[(4-fluorophenyl)methyl]-, (5Z)- [ACD/Index Name]
4H-imidazol-4-one, 5-[[5-(3-fluorophenyl)-2-furanyl]methylene]-3-[(4-fluorophenyl)methyl]-3,5-dihydro-2-hydroxy-, (5Z)-
(5Z)-3-(4-fluorobenzyl)-5-{[5-(3-fluorophenyl)furan-2-yl]methylidene}-2-hydroxy-3,5-dihydro-4H-imidazol-4-one
(5Z)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
3-(4-Fluoro-benzyl)-5-[5-(3-fluoro-phenyl)-furan-2-ylmethylene]-2-hydroxy-3,5-dihydro-imidazol-4-one
587001-87-4 [RN]

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

ZINC02394365 [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: 1.639
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 583.05
    ACD/KOC (pH 5.5): 3288.86
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 162.81
    ACD/KOC (pH 7.4): 918.41
    Polar Surface Area: 63 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 271.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-010 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):  0.1784
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0535
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3520
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1991
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 15.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  528 
   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 =  80.0337 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.532E+005
      Log Koc:  5.815 

 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 = 3.227 (BCF = 1688)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.985E+008  hours   (3.327E+007 days)
    Half-Life from Model Lake : 8.711E+009  hours   (3.629E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00883         2.58         1000       
   Water     3.33            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  20.1            3.89e+004    0          
     Persistence Time: 7.56e+003 hr

    Click to predict properties on the Chemicalize site


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