ChemSpider 2D Image | (3E)-6-Hydroxy-3-[hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide | C13H11N3O5S2

(3E)-6-Hydroxy-3-[hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID4677730

  • 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-hydroxy-3-[hydroxy(2-pyridinylamino)méthylène]-2-méthyl-2,3-dihydro-4H-thiéno[2,3-e][1,2]thiazin-4-one [French] [ACD/IUPAC Name]
(3E)-6-Hydroxy-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]
(3E)-6-Hydroxy-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-6-hydroxy-3-[hydroxy(2-pyridinylamino)methylene]-2-methyl-, 1,1-dioxide, (3E)- [ACD/Index Name]
123253-06-5 [RN]
2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 4,6-dihydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide
2H-THIENO[2,3-E]-1,2-THIAZINE-3-CARBOXAMIDE,4,6-DIHYDROXY-2-METHYL-N-2-PYRIDINYL-, 1,1-DIOXIDE

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

Density: 1.8±0.1 g/cm3
Boiling Point: 630.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.0±34.3 °C
Index of Refraction: 1.758
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.31
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 100.4±3.0 dyne/cm
Molar Volume: 201.7±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  124.1
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6642.7 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 :   1.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.147E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -19.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4724
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1457
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4642
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 19.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  2.34E+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 =  55.2458 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.323 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.975E+017  hours   (3.323E+016 days)
    Half-Life from Model Lake :   8.7E+018  hours   (3.625E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.94e-008       4.51         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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