ChemSpider 2D Image | MFCD01848205 | C18H16N2O4S

MFCD01848205

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID2151039

More details:






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

2H-1,4-Benzothiazine-2-acetamide, N-[4-(acetyloxy)phenyl]-3,4-dihydro-3-oxo- [ACD/Index Name]
4-((2-(3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-2-YL)ACETYL)AMINO)PHENYL ACETATE
4-{[(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}phenyl acetate [ACD/IUPAC Name]
4-{[(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}phenyl-acetat [German] [ACD/IUPAC Name]
4-{[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetyl]amino}phenyl acetate
Acétate de 4-{[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acétyl]amino}phényle [French] [ACD/IUPAC Name]
MFCD01848205
[4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl] acetate
[4-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
305373-29-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/13082012 [DBID]
BAS 01218561 [DBID]
BIM-0037361.P001 [DBID]
CBMicro_037384 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 644.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.6±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.83
    ACD/KOC (pH 5.5): 356.82
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.83
    ACD/KOC (pH 7.4): 356.83
    Polar Surface Area: 110 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 264.4±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) =  1.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  601.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  260.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.76E-013  (Modified Grain method)
        Subcooled liquid VP: 6.58E-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):  376.7
           log Kow used: 1.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.7298 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.27E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.191E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.38  (KowWin est)
      Log Kaw used:  -14.285  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.665
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1724
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4434  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9734  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3769
       Biowin6 (MITI Non-Linear Model):   0.0941
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9054
     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):  8.77E-009 Pa (6.58E-011 mm Hg)
      Log Koa (Koawin est  ): 15.665
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  342 
           Octanol/air (Koa) model:  1.14E+003 
       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 =  63.7810 E-12 cm3/molecule-sec
          Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.012 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1995
          Log Koc:  3.300 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
      Kb Half-Life at pH 8:       6.143  days   
      Kb Half-Life at pH 7:      61.430  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.362 (BCF = 2.299)
           log Kow used: 1.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.703E+012  hours   (3.626E+011 days)
        Half-Life from Model Lake : 9.494E+013  hours   (3.956E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       3.64e-005       4.02         1000       
       Water     35.1            900          1000       
       Soil      64.8            1.8e+003     1000       
       Sediment  0.0836          8.1e+003     0          
         Persistence Time: 1.15e+003 hr
    
    
    
    
                        

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