ChemSpider 2D Image | 4-[({(2Z)-3-Benzyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoic acid | C25H20FN3O4S

4-[({(2Z)-3-Benzyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoic acid

  • Molecular FormulaC25H20FN3O4S
  • Average mass477.507 Da
  • Monoisotopic mass477.115845 Da
  • ChemSpider ID2763844

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[({(2Z)-3-Benzyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoic acid [ACD/IUPAC Name]
4-[({(2Z)-3-Benzyl-2-[(4-fluorphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl}acetyl)amino]benzoesäure [German] [ACD/IUPAC Name]
Acide 4-[(2-{(2Z)-3-benzyl-2-[(4-fluorophényl)imino]-4-oxo-1,3-thiazolidin-5-yl}acétyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[(2Z)-2-[(4-fluorophenyl)imino]-4-oxo-3-(phenylmethyl)-5-thiazolidinyl]acetyl]amino]- [ACD/Index Name]
(Z)-4-(2-(3-benzyl-2-((4-fluorophenyl)imino)-4-oxothiazolidin-5-yl)acetamido)benzoic acid
4-{2-[3-Benzyl-2-(4-fluoro-phenylimino)-4-oxo-thiazolidin-5-yl]-acetylamino}-benzoic acid
726166-86-5 [RN]
benzoic acid, 4-[[[(2Z)-2-[(4-fluorophenyl)imino]-4-oxo-3-(phenylmethyl)-5-thiazolidinyl]acetyl]amino]-

    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: 1.663
    Molar Refractivity: 128.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 33.57
    ACD/KOC (pH 5.5): 182.80
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.01
    Polar Surface Area: 124 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 347.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-017  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  2.223
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.020E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -19.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4355
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0521
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9984
 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):  5.43E-012 Pa (4.07E-014 mm Hg)
  Log Koa (Koawin est  ): 22.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+005 
       Octanol/air (Koa) model:  7.29E+009 
   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 =  64.2303 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.64E+004
      Log Koc:  4.937 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+018  hours   (5.029E+016 days)
    Half-Life from Model Lake : 1.317E+019  hours   (5.486E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.17e-007       4            1000       
   Water     6.2             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 6.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement