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ChemSpider 2D Image | Tenidap | C14H9ClN2O3S

Tenidap

  • Molecular FormulaC14H9ClN2O3S
  • Average mass320.751 Da
  • Monoisotopic mass320.002228 Da
  • ChemSpider ID12284644

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(3Z)-5-Chlor-3-[hydroxy(2-thienyl)methylen]-2-oxo-1-indolincarboxamid [German] [ACD/IUPAC Name]
(3Z)-5-Chloro-3-[hydroxy(2-thienyl)methylene]-2-oxo-1-indolinecarboxamide [ACD/IUPAC Name]
(3Z)-5-Chloro-3-[hydroxy(2-thiényl)méthylène]-2-oxo-1-indolinecarboxamide [French] [ACD/IUPAC Name]
(3Z)-5-CHLORO-3-[HYDROXY(2-THIENYL)METHYLENE]-2-OXO-2,3-DIHYDRO-1H-INDOLE-1-CARBOXAMIDE
100599-27-7 [RN]
1H-Indole-1-carboxamide, 5-chloro-2,3-dihydro-3-(hydroxy-2-thienylmethylene)-2-oxo-, (3Z)- [ACD/Index Name]
9K7CJ74ONH
MFCD00865996
Tenidap [BAN] [INN] [USAN] [Wiki]
(3Z)-5-chloro-2,3-dihydro-3-(hydroxy-2-thienylmethylene)-2-oxo-1H-Indole-1-carboxamide
More...

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

6421 [DBID]
CP 66248 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cyclooxygenase Tocris Bioscience 2580
      Enzymes Tocris Bioscience 2580
      K<sub>ir</sub>2.3 channel agonist (EC<sub>50</sub> = 402 nM). Exhibits little or no activity at hK<sub>ir</sub>2.1 and K<sub>v</sub>1.5 channels. Also inhibits COX-1 and COX-2 (IC<sub>50</sub> values are <0.03 and 1.2 &micro;M respectively). Displays anti-inflammatory and neuroprotective properties. Hello Bio HB1097
      NSAID that preferentially inhibits COX-1 (IC50 values are < 0.03, 1.2 and > 30 ?M for COX-1, COX-2 and 5-lipoxygenase respectively). Inhibits formation of pro-inflammatory arachidonic acid metabolites in isolated human peripheral polymorphonuclear leukocytes. Opener of inward rectifying hKir2.3 channel (EC50 = 402 nM). Tocris Bioscience 2580
      NSAID that preferentially inhibits COX-1 (IC50 values are < 0.03, 1.2 and > 30 ?M for COX-1, COX-2 and 5-lipoxygenase respectively). Inhibits formation of pro-inflammatory arachidonic acid metabolites in isolated human peripheral polymorphonuclear leukocytes. Opener of inward rectifying hKir2.3 channel (EC50 = 402 nM). Tocris Bioscience 2580
      NSAID that preferentially inhibits COX-1 (IC50 values are < 0.03, 1.2 and > 30 muM for COX-1, COX-2 and 5-lipoxygenase respectively). Inhibits formation of pro-inflammatory arachidonic acid metabolites in isolated human peripheral polymorphonuclear leukocytes. Opener of inward rectifying hKir2.3 channel (EC50 = 402 nM). Tocris Bioscience 2580
      NSAID, cyclooxygenase (COX-1) inhibitor. Also opener of KIR2.3 Tocris Bioscience 2580
      Oxygenases/Oxidases Tocris Bioscience 2580

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

Density: 1.6±0.1 g/cm3
Boiling Point: 538.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.2±32.9 °C
Index of Refraction: 1.756
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 65.83
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 112 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 194.6±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.42E-012 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):  2676
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0542 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiophenes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.337E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -13.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5712
   Biowin2 (Non-Linear Model)     :   0.0799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0255
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0060
 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):  1.89E-010 Pa (1.42E-012 mm Hg)
  Log Koa (Koawin est  ): 14.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+004 
       Octanol/air (Koa) model:  82 
   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 =  52.0080 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.468 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  81.74
      Log Koc:  1.912 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+012  hours   (1.4E+011 days)
    Half-Life from Model Lake : 3.666E+013  hours   (1.528E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00404         0.894        1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 973 hr

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