ChemSpider 2D Image | (3E)-6-Chloro-3-[hydroxy(2-pyridinylamino)methylene]-2-methyl-2,3-dihydro-4H-thieno[2,3-e][1,2]thiazin-4-one 1,1-dioxide | C13H10ClN3O4S2

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

  • Molecular FormulaC13H10ClN3O4S2
  • Average mass371.819 Da
  • Monoisotopic mass370.980133 Da
  • ChemSpider ID4445392
  • 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(2-pyridinylamino)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(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-Chloro-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, 6-chloro-2,3-dihydro-3-[hydroxy(2-pyridinylamino)methylene]-2-methyl-, 1,1-dioxide, (3E)- [ACD/Index Name]
(3E)-6-chloro-3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-1,1,4-trione
(3E)-6-chloro-3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-1,1,4-trione
(3E)-6-chloro-3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1λ⁶-thieno[2,3-e][1,2]thiazine-1,1,4-trione
2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 6-chloro-4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide
6-Chloro-4-hydroxy-2-methyl-N-2-pyridyl-2H-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide
70374-39-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1039965 [DBID]
D01866 [DBID]
HN-10000 [DBID]
TS-110 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 556.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.3±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 25.94
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 88.7±3.0 dyne/cm
Molar Volume: 215.3±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-014  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  10.49
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16928 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 :   9.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -15.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1654
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9593  (months      )
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2586
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0188
 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):  5.88E-010 Pa (4.41E-012 mm Hg)
  Log Koa (Koawin est  ): 17.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+003 
       Octanol/air (Koa) model:  4.44E+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 =  24.6661 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.204 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 = -0.109 (BCF = 0.7788)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+014  hours   (4.8E+012 days)
    Half-Life from Model Lake : 1.257E+015  hours   (5.236E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       2.41e-005       9.76         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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