ChemSpider 2D Image | 3-{Hydroxy[(5-methyl-1,3-thiazol-2-yl)amino]methylene}-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide | C14H13N3O4S2

3-{Hydroxy[(5-methyl-1,3-thiazol-2-yl)amino]methylene}-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID3912

More details:

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

1,1-Dioxyde de 3-{hydroxy[(5-méthyl-1,3-thiazol-2-yl)amino]méthylène}-2-méthyl-2,3-dihydro-4H-1,2-benzothiazin-4-one [French] [ACD/IUPAC Name]
3-{Hydroxy[(5-methyl-1,3-thiazol-2-yl)amino]methylen}-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
3-{Hydroxy[(5-methyl-1,3-thiazol-2-yl)amino]methylene}-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide [ACD/IUPAC Name]
4H-1,2-Benzothiazin-4-one, 2,3-dihydro-3-[hydroxy[(5-methyl-2-thiazolyl)amino]methylene]-2-methyl-, 1,1-dioxide [ACD/Index Name]
(3Z)-3-[hydroxy-[(5-methyl-2-thiazolyl)amino]methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
3-{hydroxy[(5-methyl-1,3-thiazol-2-yl)amino]methylidene}-2-methyl-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1,4-trione
71125-38-7 [RN]
MFCD28656761

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

Density: 1.6±0.1 g/cm3
Boiling Point: 520.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.8±32.9 °C
Index of Refraction: 1.712
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.77
ACD/KOC (pH 5.5): 412.65
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.12
ACD/KOC (pH 7.4): 404.25
Polar Surface Area: 136 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 219.6±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-014  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  14.55
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  936.65 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 :   1.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -15.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5667
   Biowin2 (Non-Linear Model)     :   0.0662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1291
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6294
 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):  9.75E-010 Pa (7.31E-012 mm Hg)
  Log Koa (Koawin est  ): 17.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+003 
       Octanol/air (Koa) model:  2.84E+004 
   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 =  21.7686 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.896 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    :  36.28
      Log Koc:  1.560 

 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 = -0.125 (BCF = 0.7503)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.517E+013  hours   (3.132E+012 days)
    Half-Life from Model Lake : 8.201E+014  hours   (3.417E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.8e-005        11           1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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