ChemSpider 2D Image | [5-Methyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid | C18H11F3N2O3S2

[5-Methyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid

  • Molecular FormulaC18H11F3N2O3S2
  • Average mass424.417 Da
  • Monoisotopic mass424.016327 Da
  • ChemSpider ID117025

More details:

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

[5-Methyl-3-oxo-4-(4,5,7-trifluor-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]essigsäure [German] [ACD/IUPAC Name]
[5-Methyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid [ACD/IUPAC Name]
2H-1,4-Benzothiazine-2-acetic acid, 3,4-dihydro-5-methyl-3-oxo-4-(4,5,7-trifluoro-2-benzothiazolyl)- [ACD/Index Name]
Acide [5-méthyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acétique [French] [ACD/IUPAC Name]
143162-65-6 [RN]
2H-1,4-Benzothiazine-2-acetic acid, 3,4-dihydro-3-oxo-4-((4,5,7-trifuruoro-2-benzothiazolyl)methyl)-
3,4-Dihydro-3-oxo-4-((4,5,7-trifuruoro-2-benzothiazolyl)methyl)-2H-1,4-benzothiazine-2-acetic acid

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

SG-210 [DBID]
Spr 210 [DBID]
Spr-210 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 600.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 11.15
ACD/KOC (pH 5.5): 78.60
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 124 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 265.4±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-013  (Modified Grain method)
    Subcooled liquid VP: 2.43E-010 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):  0.1033
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.698E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -16.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5470
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0544
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2331
 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):  3.24E-008 Pa (2.43E-010 mm Hg)
  Log Koa (Koawin est  ): 21.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.6 
       Octanol/air (Koa) model:  1.86E+009 
   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 =  38.0269 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.375 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    :  2.197E+004
      Log Koc:  4.342 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.26E+015  hours   (1.358E+014 days)
    Half-Life from Model Lake : 3.556E+016  hours   (1.482E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       3.23e-009       6.75         1000       
   Water     2.8             4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.63e+003 hr

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