ChemSpider 2D Image | MFCD01163321 | C17H12F4N2O2S

MFCD01163321

  • Molecular FormulaC17H12F4N2O2S
  • Average mass384.348 Da
  • Monoisotopic mass384.055573 Da
  • ChemSpider ID2400105

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

2H-1,4-Benzothiazine-2-acetamide, N-(4-fluorophenyl)-3,4-dihydro-3-oxo-6-(trifluoromethyl)- [ACD/Index Name]
MFCD01163321
N-(4-Fluorophenyl)-2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-2-[3-oxo-6-(trifluorométhyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acétamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-2-[3-oxo-6-(trifluormethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamid [German] [ACD/IUPAC Name]
325854-82-8 [RN]
N-(4-fluorophenyl)-2-(3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamide
N-(4-Fluoro-phenyl)-2-(3-oxo-6-trifluoromethyl-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetamide
N-(4-fluorophenyl)-2-[3-oxo-6-(trifluoromethyl)(2H,4H-benzo[e]1,4-thiazaperhydroin-2-yl)]acetamide
N-(4-fluorophenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03571143 [DBID]
EU-0079290 [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: 576.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.3±30.1 °C
    Index of Refraction: 1.588
    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: 3.60
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 289.00
    ACD/KOC (pH 5.5): 2009.64
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 288.99
    ACD/KOC (pH 7.4): 2009.56
    Polar Surface Area: 84 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 264.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  11.68
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3455
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3215  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0109
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9022
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 14.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  50 
   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 =  52.5059 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.445 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    :  5.263E+004
      Log Koc:  4.721 

 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 = 1.568 (BCF = 36.97)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+010  hours   (4.47E+008 days)
    Half-Life from Model Lake :  1.17E+011  hours   (4.876E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.000268        4.89         1000       
   Water     7.2             4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.179           3.89e+004    0          
     Persistence Time: 6.32e+003 hr

    Click to predict properties on the Chemicalize site


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