ChemSpider 2D Image | MFCD06411408 | C18H10F3NO3S2

MFCD06411408

  • Molecular FormulaC18H10F3NO3S2
  • Average mass409.402 Da
  • Monoisotopic mass409.005432 Da
  • ChemSpider ID1269325

  • Double-bond stereo - Double-bond stereo

More details:

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

307510-92-5 [RN]
4-[(E)-{4-Oxo-2-thioxo-3-[3-(trifluormethyl)phenyl]-1,3-thiazolidin-5-yliden}methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(E)-{4-Oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid [ACD/IUPAC Name]
5-[(4-Carboxyphenyl)methylene]-2-thioxo-3-[(3-trifluoromethyl)phenyl-4-thiazolidinone
Acide 4-[(E)-{4-oxo-2-thioxo-3-[3-(trifluorométhyl)phényl]-1,3-thiazolidin-5-ylidène}méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]- [ACD/Index Name]
CFTR(inh)-172
MFCD06411408
(E)-4-((4-oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-5-ylidene)methyl)benzoic acid
(Z)-4-((4-Oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-5-ylidene)methyl)benzoic acid, CFTRinh-172 in DMSO, 3-((3-Trifluoromethyl)phenyl)-5-((4-carboxyphenyl)methylene)-2-thioxo-4-thiazolidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C2992_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CFTR Tocris Bioscience 3430
      CFTR(inh)-172 is an reversibly inhibitor of CFTR short-circuit current in less than 2 minutes in a voltage-independent manner with Ki approximately 300 nM. MedChem Express http://www.medchemexpress.com/itx3.html
      Chloride Channels Tocris Bioscience 3430
      Ion Channels Tocris Bioscience 3430
      Voltage-independent, selective CFTR chloride channel blocker Tocris Bioscience 3430
      Voltage-independent, selective CFTR chloride channel blocker (Ki = 300 nM) that alters channel gating. Blocks intestinal fluid secretion induced by cholera toxin and Escherichia coli and suppresses cy st growth in animal models of polycystic kidney disease. Orally active. Inhibits mitochondrial respiration and increases reactive oxygen species (ROS) production independently of CFTR in several cell lines. Tocris Bioscience 3430
      Voltage-independent, selective CFTR chloride channel blocker (Ki = 300 nM) that alters channel gating. Blocks intestinal fluid secretion induced by cholera toxin and Escherichia coli and suppresses cyst growth in animal models of polycystic kidney disease. Orally active. Inhibits mitochondrial respiration and increases reactive oxygen species (ROS) production independently of CFTR in several cell lines. Tocris Bioscience 3430

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

Density: 1.6±0.1 g/cm3
Boiling Point: 555.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.9±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 9.51
ACD/KOC (pH 5.5): 54.47
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.98
Polar Surface Area: 115 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 254.1±5.0 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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1.499
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4192
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8152  (months      )
   Biowin4 (Primary Survey Model) :   3.1959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3032
 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):  1.95E-008 Pa (1.46E-010 mm Hg)
  Log Koa (Koawin est  ): 13.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  154 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1927 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.647 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    :  826.6
      Log Koc:  2.917 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.369E+008  hours   (2.654E+007 days)
    Half-Life from Model Lake : 6.948E+009  hours   (2.895E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0472          4.68         1000       
   Water     10.6            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  1.99            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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