ChemSpider 2D Image | 2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide | C17H19N3O6S3

2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

  • Molecular FormulaC17H19N3O6S3
  • Average mass457.544 Da
  • Monoisotopic mass457.043610 Da
  • ChemSpider ID3571857

More details:






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

1,1-Dioxyde de 2-(3-hydroxyphényl)-3-(4-morpholinylméthyl)-2H-thiéno[3,2-e][1,2]thiazine-6-sulfonamide [French] [ACD/IUPAC Name]
2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thieno[3,2-e][1,2]thiazin-6-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide [ACD/IUPAC Name]
2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide, 2-(3-hydroxyphenyl)-3-(4-morpholinylmethyl)-, 1,1-dioxide [ACD/Index Name]
Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]
2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-1λ⁶-thieno[3,2-e][1,2]thiazine-6-sulfonamide
2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1λ6,7,2-thieno[3,2-e][1λ6,2]thiazine-6-sulfonamide
2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1λ⁶-thieno[3,2-e][1,2]thiazine-6-sulfonamide
6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
AL-6619
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 744.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 403.9±35.7 °C
Index of Refraction: 1.687
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.89
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 40.26
Polar Surface Area: 175 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 288.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-016  (Modified Grain method)
    Subcooled liquid VP: 3.26E-013 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):  239.9
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -17.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0929
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9810  (months      )
   Biowin4 (Primary Survey Model) :   2.9296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4926
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4200
 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):  4.35E-011 Pa (3.26E-013 mm Hg)
  Log Koa (Koawin est  ): 19.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+004 
       Octanol/air (Koa) model:  4.73E+006 
   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 = 401.7852 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.167 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3531
      Log Koc:  3.548 

 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 = 0.456 (BCF = 2.86)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+016  hours   (1.301E+015 days)
    Half-Life from Model Lake : 3.407E+017  hours   (1.42E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2e-006          0.485        1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr




                    

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