ChemSpider 2D Image | 2H-1,4-benzothiazine-2-acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy- | C18H16N2O4S

2H-1,4-benzothiazine-2-acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID2221678

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

2H-1,4-Benzothiazine-2-acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-3-oxo- [ACD/Index Name]
2H-1,4-benzothiazine-2-acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acétamide [French] [ACD/IUPAC Name]
(5Z)-5-benzylidene-3-(6-methoxy-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
4-Imidazolidinone, 3-(6-methoxy-2-benzothiazolyl)-5-(phenylmethylene)-2-thioxo-, (5Z)- [ACD/Index Name]
579439-95-5 [RN]
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxy-2H-1,4-benzothiazin-2-yl)acetamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3359/0142565 [DBID]
BAS 06911227 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 650.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.4±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 33.19
    ACD/KOC (pH 5.5): 426.88
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.19
    ACD/KOC (pH 7.4): 426.89
    Polar Surface Area: 102 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 255.7±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) =  -0.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  607.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
        Subcooled liquid VP: 4.79E-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):  360.5
           log Kow used: -0.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32627 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.23E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.561E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.13  (KowWin est)
      Log Kaw used:  -14.040  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.910
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3035
       Biowin2 (Non-Linear Model)     :   0.0285
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7249  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0608
       Biowin6 (MITI Non-Linear Model):   0.0076
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5910
     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):  6.39E-009 Pa (4.79E-011 mm Hg)
      Log Koa (Koawin est  ): 13.910
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  470 
           Octanol/air (Koa) model:  20 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 290.8121 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.481 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
          Half-Life =     0.221 Days (at 7E11 mol/cm3)
          Half-Life =      5.305 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    :  68.23
          Log Koc:  1.834 
    
     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: -0.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.957E+012  hours   (2.065E+011 days)
        Half-Life from Model Lake : 5.407E+013  hours   (2.253E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.000104        0.757        1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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