ChemSpider 2D Image | N-(3-Nitrophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide | C17H12F3N3O4S

N-(3-Nitrophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

  • Molecular FormulaC17H12F3N3O4S
  • Average mass411.355 Da
  • Monoisotopic mass411.050049 Da
  • ChemSpider ID2185110

More details:

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

2H-1,4-Benzothiazine-2-acetamide, 3,4-dihydro-N-(3-nitrophenyl)-3-oxo-6-(trifluoromethyl)- [ACD/Index Name]
N-(3-Nitrophenyl)-2-[3-oxo-6-(trifluormethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamid [German] [ACD/IUPAC Name]
N-(3-Nitrophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide [ACD/IUPAC Name]
N-(3-Nitrophényl)-2-[3-oxo-6-(trifluorométhyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acétamide [French] [ACD/IUPAC Name]
431933-43-6 [RN]
MFCD02970510
N-(3-nitrophenyl)-2-(3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamide
N-(3-Nitro-phenyl)-2-(3-oxo-6-trifluoromethyl-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetamide
N-(3-nitrophenyl)-2-[3-oxo-6-(trifluoromethyl)(2H,4H-benzo[e]1,4-thiazaperhydroin-2-yl)]acetamide
N-(3-nitrophenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

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

EU-0045798 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 630.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.1±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.77
    ACD/KOC (pH 5.5): 2121.72
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.75
    ACD/KOC (pH 7.4): 2121.62
    Polar Surface Area: 129 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 272.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-014  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  1.675
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.792E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -13.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1465
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4992  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2745
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1163
 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):  4.89E-009 Pa (3.67E-011 mm Hg)
  Log Koa (Koawin est  ): 17.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  613 
       Octanol/air (Koa) model:  3.17E+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 =  49.3998 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.598 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    :  3.748E+004
      Log Koc:  4.574 

 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 = 1.826 (BCF = 67)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.289E+012  hours   (1.371E+011 days)
    Half-Life from Model Lake : 3.588E+013  hours   (1.495E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       3.03e-005       5.2          1000       
   Water     5.46            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.323           3.89e+004    0          
     Persistence Time: 7.19e+003 hr

    Click to predict properties on the Chemicalize site


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