ChemSpider 2D Image | (3E)-3-[Hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide | C15H13N3O4S

(3E)-3-[Hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID4444107

  • Double-bond stereo - Double-bond stereo

More details:

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

Tautomer of Piroxicam [REDIRECT]
(3E) 1,1-Dioxyde de 3-[hydroxy(2-pyridinylamino)méthylène]-2-méthyl-2,3-dihydro-4H-1,2-benzothiazin-4-one [French] [ACD/IUPAC Name]
(3E)-3-[Hydroxy(2-pyridinylamino)methylen]-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
(3E)-3-[Hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide [ACD/IUPAC Name]
(3E)-3-[Hydroxy(pyridin-2-ylamino)methylene]-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
4H-1,2-Benzothiazin-4-one, 2,3-dihydro-3-[hydroxy(2-pyridinylamino)methylene]-2-methyl-, 1,1-dioxide, (3E)- [ACD/Index Name]
(E)-3-(hydroxy(pyridin-2-ylamino)methylene)-2-methyl-2,3-dihydro-4H-benzo[e][1,2]thiazin-4-one 1,1-dioxide
4-?HYDROXY-?2-?METHYL-?N-?2-?PYRIDINYL-?2H-?1,?2-?BENZOTHIAZINE-?3-?CARBOXAMIDE-?1,?1-?DIOXIDE

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

AIDS071917 [DBID]
AIDS-071917 [DBID]
BAS 04381594 [DBID]
BRN 0627692 [DBID]
C01608 [DBID]
CCRIS 3719 [DBID]
CHF 1251 [DBID]
CP 16171 [DBID]
CP-16171 [DBID]
D00127 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 512.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.0±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 28.04
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 213.8±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  100.9
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.605E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -15.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3670
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0972
 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):  3.35E-009 Pa (2.51E-011 mm Hg)
  Log Koa (Koawin est  ): 15.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  896 
       Octanol/air (Koa) model:  2.42E+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 =  23.7395 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.407 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    :  41.32
      Log Koc:  1.616 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.386E+013  hours   (1.827E+012 days)
    Half-Life from Model Lake : 4.785E+014  hours   (1.994E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.66e-005       10.1         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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