ChemSpider 2D Image | (3E)-6-Chloro-3-{hydroxy[(5-hydroxy-2-pyridinyl)amino]methylene}-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide | C13H10ClN3O5S2

(3E)-6-Chloro-3-{hydroxy[(5-hydroxy-2-pyridinyl)amino]methylene}-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide

  • Molecular FormulaC13H10ClN3O5S2
  • Average mass387.819 Da
  • Monoisotopic mass386.975037 Da
  • ChemSpider ID4591131
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E) 1,1-Dioxyde de 6-chloro-3-{hydroxy[(5-hydroxy-2-pyridinyl)amino]méthylène}-2-méthyl-2,3-dihydro-4H-thiéno[2,3-e][1,2]thiazin-4-one [French] [ACD/IUPAC Name]
(3E)-6-Chlor-3-{hydroxy[(5-hydroxy-2-pyridinyl)amino]methylen}-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
(3E)-6-Chloro-3-{hydroxy[(5-hydroxy-2-pyridinyl)amino]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, 6-chloro-2,3-dihydro-3-[hydroxy[(5-hydroxy-2-pyridinyl)amino]methylene]-2-methyl-, 1,1-dioxide, (3E)- [ACD/Index Name]
(3E)-6-CHLORO-3-{HYDROXY[(5-HYDROXYPYRIDIN-2-YL)AMINO]METHYLIDENE}-2-METHYL-1??-THIENO[2,3-E][1,2]THIAZINE-1,1,4-TRIONE
123252-96-0 [RN]
2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 6-chloro-4-hydroxy-N-(5-hydroxy-2-pyridinyl)-2-methyl-, 1,1-dioxide
5-Hydroxy lornoxicam

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

Density: 1.8±0.1 g/cm3
Boiling Point: 674.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 361.7±34.3 °C
Index of Refraction: 1.757
Molar Refractivity: 87.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 17.73
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 100.0±3.0 dyne/cm
Molar Volume: 213.7±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-015  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  42.91
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -19.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2735
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9803  (months      )
   Biowin4 (Primary Survey Model) :   3.1427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2502
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1574
 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):  4.79E-011 Pa (3.59E-013 mm Hg)
  Log Koa (Koawin est  ): 20.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+004 
       Octanol/air (Koa) model:  6.31E+007 
   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 =  27.0723 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  58.76
      Log Koc:  1.769 

 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 = -0.749 (BCF = 0.1784)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+018  hours   (4.71E+016 days)
    Half-Life from Model Lake : 1.233E+019  hours   (5.138E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.58e-008       8.94         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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