ChemSpider 2D Image | 2H-1,4-benzothiazine-2-acetamide, N-[4-(aminosulfonyl)phenyl]-3-hydroxy- | C16H15N3O4S2

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

  • Molecular FormulaC16H15N3O4S2
  • Average mass377.438 Da
  • Monoisotopic mass377.050385 Da
  • ChemSpider ID3315122

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

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-(4-sulfamoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-(4-sulfamoylphenyl)acetamide [ACD/IUPAC Name]
2-(3-Oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-(4-sulfamoylphényl)acétamide [French] [ACD/IUPAC Name]
2H-1,4-Benzothiazine-2-acetamide, N-[4-(aminosulfonyl)phenyl]-3,4-dihydro-3-oxo- [ACD/Index Name]
2H-1,4-benzothiazine-2-acetamide, N-[4-(aminosulfonyl)phenyl]-3-hydroxy-
101285-42-1 [RN]
2-(3-hydroxy-2H-1,4-benzothiazin-2-yl)-N-(4-sulfamoylphenyl)acetamide
2-(3-Hydroxy-2H-benzo[1,4]thiazin-2-yl)-N-(4-sulfamoyl-phenyl)-acetamide
2-(3-oxo(2H,4H-benzo[e]1,4-thiazaperhydroin-2-yl))-N-(4-sulfamoylphenyl)acetamide
2-(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-(4-sulfamoyl-phenyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12766993 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 89.25
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 7.4): 89.02
Polar Surface Area: 152 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 255.8±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.39E-012 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):  778.8
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -16.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0299
   Biowin6 (MITI Non-Linear Model):   0.0048
 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):  1.85E-010 Pa (1.39E-012 mm Hg)
  Log Koa (Koawin est  ): 17.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+004 
       Octanol/air (Koa) model:  5.27E+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 =  57.2734 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.241 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    :  4091
      Log Koc:  3.612 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+015  hours   (5.745E+013 days)
    Half-Life from Model Lake : 1.504E+016  hours   (6.267E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.48e-005       4.48         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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