ChemSpider 2D Image | 2H-1,4-benzothiazine-2-acetamide, 3-hydroxy-N-[3-(trifluoromethyl)phenyl]- | C17H13F3N2O2S

2H-1,4-benzothiazine-2-acetamide, 3-hydroxy-N-[3-(trifluoromethyl)phenyl]-

  • Molecular FormulaC17H13F3N2O2S
  • Average mass366.358 Da
  • Monoisotopic mass366.064972 Da
  • ChemSpider ID2134288

More details:

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

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-2-acetamide, 3,4-dihydro-3-oxo-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2H-1,4-benzothiazine-2-acetamide, 3-hydroxy-N-[3-(trifluoromethyl)phenyl]-
2-(3-hydroxy-2H-1,4-benzothiazin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
2-(3-Hydroxy-2H-benzo[1,4]thiazin-2-yl)-N-(3-trifluoromethyl-phenyl)-acetamide
2-(3-oxo(2H,4H-benzo[e]1,4-thiazin-2-yl))-N-[3-(trifluoromethyl)phenyl]acetamide
2-(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-(3-trifluoromethyl-phenyl)-acetamide
2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)-N-(3-(trifluoromethyl)phenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31720038 [DBID]
BAS 00502411 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.30
    ACD/KOC (pH 5.5): 1616.96
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.30
    ACD/KOC (pH 7.4): 1616.96
    Polar Surface Area: 84 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 260.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  22.32
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16594 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4730
   Biowin2 (Non-Linear Model)     :   0.0772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7682  (months      )
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0552
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9977
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4977 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.25E+004
      Log Koc:  4.512 

 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 = 1.413 (BCF = 25.91)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+010  hours   (5.103E+008 days)
    Half-Life from Model Lake : 1.336E+011  hours   (5.567E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000672        4.54         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.172           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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