Found 101 results

Search term: MF = 'C_{25}H_{19}F_{2}N_{3}O_{3}S'
ChemSpider 2D Image | 2-{[(4Z)-4-(4-Fluorobenzylidene)-1-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide | C25H19F2N3O3S

2-{[(4Z)-4-(4-Fluorobenzylidene)-1-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC25H19F2N3O3S
  • Average mass479.499 Da
  • Monoisotopic mass479.111511 Da
  • ChemSpider ID10890030

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(4Z)-4-(4-Fluorbenzyliden)-1-(2-fluorphenyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[(4Z)-4-(4-Fluorobenzylidene)-1-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[(4Z)-4-(4-Fluorobenzylidène)-1-(2-fluorophényl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylene]-4,5-dihydro-5-oxo-1H-imidazol-2-yl]thio]-N-(4-methoxyphenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 128.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 813.12
ACD/KOC (pH 5.5): 4213.89
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 813.15
ACD/KOC (pH 7.4): 4214.07
Polar Surface Area: 96 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 361.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-016  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  0.1308
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -13.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5485
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0765
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3939
 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):  1.22E-010 Pa (9.14E-013 mm Hg)
  Log Koa (Koawin est  ): 18.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+004 
       Octanol/air (Koa) model:  6.55E+005 
   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 =  43.9789 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.918 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
   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    :  1.578E+006
      Log Koc:  6.198 

 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 = 2.789 (BCF = 614.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.122E+012  hours   (1.718E+011 days)
    Half-Life from Model Lake : 4.497E+013  hours   (1.874E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.001           4.04         1000       
   Water     3.6             4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.89            3.89e+004    0          
     Persistence Time: 8.44e+003 hr

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