ChemSpider 2D Image | Methyl {6-[(4-ethyl-1-piperazinyl)sulfonyl]-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl}acetate | C17H23N3O5S2

Methyl {6-[(4-ethyl-1-piperazinyl)sulfonyl]-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl}acetate

  • Molecular FormulaC17H23N3O5S2
  • Average mass413.512 Da
  • Monoisotopic mass413.107910 Da
  • ChemSpider ID20371024

More details:

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

{6-[(4-Éthyl-1-pipérazinyl)sulfonyl]-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl}acétate de méthyle [French] [ACD/IUPAC Name]
4H-1,4-Benzothiazine-4-acetic acid, 6-[(4-ethyl-1-piperazinyl)sulfonyl]-2,3-dihydro-3-oxo-, methyl ester [ACD/Index Name]
Methyl {6-[(4-ethyl-1-piperazinyl)sulfonyl]-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl}acetate [ACD/IUPAC Name]
Methyl-{6-[(4-ethyl-1-piperazinyl)sulfonyl]-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.5±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 104.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 2.84
ACD/KOC (pH 7.4): 64.18
Polar Surface Area: 121 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 304.8±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-012  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  185.1
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29331 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.114E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -15.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.8435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1166  (months      )
   Biowin4 (Primary Survey Model) :   3.3975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0904
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6283
 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):  6.63E-008 Pa (4.97E-010 mm Hg)
  Log Koa (Koawin est  ): 15.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.3 
       Octanol/air (Koa) model:  438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0885 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 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    :  831.5
      Log Koc:  2.920 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+014  hours   (5.857E+012 days)
    Half-Life from Model Lake : 1.533E+015  hours   (6.389E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.87e-007       2.04         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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