ChemSpider 2D Image | Liman | C13H11N3O4S2

Liman

  • Molecular FormulaC13H11N3O4S2
  • Average mass337.374 Da
  • Monoisotopic mass337.019104 Da
  • ChemSpider ID10442339

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1,1-Dioxyde de 4-hydroxy-2-méthyl-N-(2-pyridinyl)-2H-thiéno[2,3-e][1,2]thiazine-3-carboxamide [French] [ACD/IUPAC Name]
2H-Thieno[2,3-e]-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide [ACD/Index Name]
2H-thieno2,3-e-1,2-thiazine-3-carboxamide, 4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide
4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-thieno[2,3-e][1,2]thiazin-3-carboxamid-1,1-dioxid [German] [ACD/IUPAC Name]
4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide [ACD/IUPAC Name]
4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide
4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno2,3-e1,2thiazine-3-carboxamide 1,1-dioxide
4-hydroxy-2-methyl-n-2-pyridinyl-2h-thieno(2,3-e)-1,2-thiazine-3-carboxamide 1,1-dioxide
4-Hydroxy-2-methyl-N-2-pyridinyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide1,1-Dioxide
59804-37-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4915 [DBID]
BRN 0572193 [DBID]
CCRIS 5264 [DBID]
D01767 [DBID]
T0909_SIGMA [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.741
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.37
    ACD/LogD (pH 7.4): -1.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 136 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 91.7±3.0 dyne/cm
    Molar Volume: 201.4±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) =  2.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  577.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  248.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.15E-015  (Modified Grain method)
        MP  (exp database):  211 dec deg C
        Subcooled liquid VP: 7.71E-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):  66.13
           log Kow used: 2.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  34618 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
           Acrylamides
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.57E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.471E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.40  (KowWin est)
      Log Kaw used:  -17.193  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.593
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8012
       Biowin2 (Non-Linear Model)     :   0.5961
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3452  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0125
       Biowin6 (MITI Non-Linear Model):   0.0064
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3899
     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):  1.03E-010 Pa (7.71E-013 mm Hg)
      Log Koa (Koawin est  ): 19.593
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.92E+004 
           Octanol/air (Koa) model:  9.62E+006 
       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 =  34.5150 E-12 cm3/molecule-sec
          Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.719 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       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    :  81.46
          Log Koc:  1.911 
    
     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 = 1.146 (BCF = 14)
           log Kow used: 2.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.85E+015  hours   (2.854E+014 days)
        Half-Life from Model Lake : 7.472E+016  hours   (3.113E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.84  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.74  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       9.03e-007       4.74         1000       
       Water     17.1            900          1000       
       Soil      82.8            1.8e+003     1000       
       Sediment  0.117           8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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