ChemSpider 2D Image | Liman | C13H11N3O4S2

Liman

  • Molecular FormulaC13H11N3O4S2
  • Average mass337.374 Da
  • Monoisotopic mass337.019104 Da
  • ChemSpider ID10442339

More details:



Featured data source



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

1,1-Dioxyde de 4-hydroxy-2-méthyl-N-(2-pyridinyl)-2H-thiéno[2,3-e][1,2]thiazine-3-carboxamide [French] [ACD/IUPAC Name]
2H-Thieno[2,3-e]-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide [ACD/Index Name]
2H-thieno2,3-e-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide
4915
4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-thieno[2,3-e][1,2]thiazin-3-carboxamid-1,1-dioxid [German] [ACD/IUPAC Name]
4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide [ACD/IUPAC Name]
4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide
4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno2,3-e1,2thiazine-3-carboxamide 1,1-dioxide
4-hydroxy-2-methyl-n-2-pyridinyl-2h-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide
4-Hydroxy-2-methyl-N-2-pyridinyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide1,1-Dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0572193 [DBID]
CCRIS 5264 [DBID]
T0909_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23/24/25 Alfa Aesar H60837
      23/24/25 LKT Labs [T1654]
      4-9-20-27-36/37-45-60 Alfa Aesar H60837
      6.1 Alfa Aesar H60837
      Danger Alfa Aesar H60837
      H301 H311 H331 LKT Labs [T1654]
      H301-H311-H330 Alfa Aesar H60837
      IRRITANT Matrix Scientific 085978
      Irritant SynQuest 8H63-1-36
      M01AC02 Wikidata Q45050
      P260-P301+P310-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar H60837
      T LKT Labs [T1654]
      UN 2811 6.1/PG 3 LKT Labs [T1654]
    • Chemical Class:

      A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-<ital>e</ital>][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. ChEBI CHEBI:32192
    • Compound Source:

      synthetic Microsource [01503142]
    • Bio Activity:

      Analgesic; Zerenex Molecular [ZBioX-0097]
      COX MedChem Express HY-B0440
      Immunology/Inflammation MedChem Express HY-B0440
      Immunology/Inflammation; MedChem Express HY-B0440
      Tenoxicam, an antiinflammatory agent with analgesic and antipyretic properties. MedChem Express
      Tenoxicam, an antiinflammatory agent with analgesic and antipyretic properties.; Target: COX; Tenoxicam is a non-steroidal anti-inflammatory drug (NSAID). MedChem Express HY-B0440
      Tenoxicam, an antiinflammatory agent with analgesic and antipyretic properties.;Target: COX;Tenoxicam is a non-steroidal anti-inflammatory drug (NSAID). Tenoxicam-treated patients had significant decrease in nitrite levels (p = 0.036) and XO activity (p = 0.01), but their SOD, GSH-Px enzyme activities, and MDA levels were unchanged from baseline. Tenoxicam may have antioxidant effects, and it may reduce nitrite levels, indicating an alteration of NO pathways [1]. Tenoxicam was administered intraperitoneally immediately after BCAO. Histological analyses show that ischemia produced significant striatal as well as hippocampal lesions which were reversed by the Tenoxicam treatment. Tenoxicam also significantly reduced, to control levels, the increased myeloperoxidase activity in hippocampus homogenates observed after ischemia [2]. MedChem Express HY-B0440

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.741
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.37
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 91.7±3.0 dyne/cm
Molar Volume: 201.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-015  (Modified Grain method)
    MP  (exp database):  211 dec deg C
    Subcooled liquid VP: 7.71E-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):  66.13
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.471E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8012
   Biowin2 (Non-Linear Model)     :   0.5961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0125
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3899
 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):  1.03E-010 Pa (7.71E-013 mm Hg)
  Log Koa (Koawin est  ): 19.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E+004 
       Octanol/air (Koa) model:  9.62E+006 
   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 =  34.5150 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.719 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    :  81.46
      Log Koc:  1.911 

 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 = 1.146 (BCF = 14)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.85E+015  hours   (2.854E+014 days)
    Half-Life from Model Lake : 7.472E+016  hours   (3.113E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       9.03e-007       4.74         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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