ChemSpider 2D Image | (3Z)-3-[Hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide | C13H11N3O4S2

(3Z)-3-[Hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide

  • Molecular FormulaC13H11N3O4S2
  • Average mass337.374 Da
  • Monoisotopic mass337.019104 Da
  • ChemSpider ID4471584
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z) 1,1-Dioxyde de 3-[hydroxy(2-pyridinylamino)méthylène]-2-méthyl-2,3-dihydro-4H-thiéno[2,3-e][1,2]thiazin-4-one [French] [ACD/IUPAC Name]
(3Z)-3-[Hydroxy(2-pyridinylamino)methylen]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
(3Z)-3-[Hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide [ACD/IUPAC Name]
4H-Thieno[2,3-e]-1,2-thiazin-4-one, 2,3-dihydro-3-[hydroxy(2-pyridinylamino)methylene]-2-methyl-, 1,1-dioxide, (3Z)- [ACD/Index Name]
Apo-Tenoxicam
Novo-Tenoxicam
Tilcotil [Trade name]
(3Z)-3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-1,1,4-trione
(3Z)-3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide
(3Z)-3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-2H,3H,4H-1l6,5,2-thieno[2,3-e][1,2]thiazine-1,1,4-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0572193 [DBID]
CCRIS 5264 [DBID]
DivK1c_000252 [DBID]
KBio1_000252 [DBID]
KBio2_001910 [DBID]
KBio2_004478 [DBID]
KBio2_007046 [DBID]
KBio3_002566 [DBID]
KBioGR_001022 [DBID]
KBioSS_001910 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 524.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.7±32.9 °C
Index of Refraction: 1.732
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: 0.48
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.39
ACD/LogD (pH 7.4): -1.18
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: 88.4±3.0 dyne/cm
Molar Volume: 203.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-011 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):  60.24
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.032E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3642
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2420  (months      )
   Biowin4 (Primary Survey Model) :   3.3411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1541
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2881
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 16.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  7.38E+003 
   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 =  25.2168 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  22.4
      Log Koc:  1.350 

 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 = -0.605 (BCF = 0.2484)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.147E+013  hours   (3.395E+012 days)
    Half-Life from Model Lake : 8.888E+014  hours   (3.703E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.07e-005       9.56         1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr




                    

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