Found 494 results

Search term: MF = 'C_{23}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | N-(2-Fluorophenyl)-2-[(5Z)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide | C23H18FN3O4S

N-(2-Fluorophenyl)-2-[(5Z)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

  • Molecular FormulaC23H18FN3O4S
  • Average mass451.470 Da
  • Monoisotopic mass451.100189 Da
  • ChemSpider ID1381998

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Thiazolidineacetamide, N-(2-fluorophenyl)-5-[[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene]-2,4-dioxo-, (5Z)- [ACD/Index Name]
N-(2-Fluorophenyl)-2-[(5Z)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-2-[(5Z)-5-{[1-(4-méthoxyphényl)-1H-pyrrol-2-yl]méthylène}-2,4-dioxo-1,3-thiazolidin-3-yl]acétamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-2-[(5Z)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylen}-2,4-dioxo-1,3-thiazolidin-3-yl]acetamid [German] [ACD/IUPAC Name]
508187-11-9 [RN]
BMKWQCKDRQXKQQ-MOSHPQCFSA-N
N-(2-fluorophenyl)-2-(5-{[1-(4-methoxyphenyl)pyrrol-2-yl]methylene}-2,4-dioxo(1,3-thiazolidin-3-yl))acetamide
N-(2-fluorophenyl)-2-[(5Z)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
N-(2-fluorophenyl)-2-[(5Z)-5-{[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
N-(2-Fluoro-phenyl)-2-{5-[1-(4-methoxy-phenyl)-1H-pyrrol-2-ylmethylene]-2,4-dioxo-thiazolidin-3-yl}-acetamide

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

AH-487/41040311 [DBID]
ZINC02089227 [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: 1.654
    Molar Refractivity: 120.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.50
    ACD/KOC (pH 5.5): 2154.42
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 318.50
    ACD/KOC (pH 7.4): 2154.41
    Polar Surface Area: 106 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 329.6±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-017  (Modified Grain method)
    Subcooled liquid VP: 3.43E-014 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):  8.924
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -17.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0647
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1453
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7306
 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):  4.57E-012 Pa (3.43E-014 mm Hg)
  Log Koa (Koawin est  ): 19.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+005 
       Octanol/air (Koa) model:  1.44E+007 
   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 = 168.9873 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 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    :  4.47E+004
      Log Koc:  4.650 

 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 = 1.296 (BCF = 19.75)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.679E+015  hours   (3.2E+014 days)
    Half-Life from Model Lake : 8.377E+016  hours   (3.491E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.89e-005       1.36         1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

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