ChemSpider 2D Image | 2-(3-Methoxyphenyl)-3-(4-morpholinylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide | C18H21N3O6S3

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

  • Molecular FormulaC18H21N3O6S3
  • Average mass471.571 Da
  • Monoisotopic mass471.059235 Da
  • ChemSpider ID3571856

More details:






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

1,1-Dioxyde de 2-(3-méthoxyphényl)-3-(4-morpholinylméthyl)-2H-thiéno[3,2-e][1,2]thiazine-6-sulfonamide [French] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-3-(4-morpholinylmethyl)-2H-thieno[3,2-e][1,2]thiazin-6-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-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-methoxyphenyl)-3-(4-morpholinylmethyl)-, 1,1-dioxide [ACD/Index Name]
Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]
2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-1λ⁶-thieno[3,2-e][1,2]thiazine-6-sulfonamide
2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1λ6,7,2-thieno[3,2-e][1λ6,2]thiazine-6-sulfonamide
2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1λ⁶-thieno[3,2-e][1,2]thiazine-6-sulfonamide
6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
AL-6629
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 713.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.5±35.7 °C
Index of Refraction: 1.652
Molar Refractivity: 114.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.91
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 84.24
Polar Surface Area: 164 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 314.0±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-011 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):  17.06
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  431.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -15.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1023
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8355  (months      )
   Biowin4 (Primary Survey Model) :   2.9468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4029
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4023
 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):  1.37E-009 Pa (1.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+003 
       Octanol/air (Koa) model:  3.03E+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 = 339.8211 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.662 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
   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    :  1552
      Log Koc:  3.191 

 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 = 0.888 (BCF = 7.733)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.576E+013  hours   (2.323E+012 days)
    Half-Life from Model Lake : 6.083E+014  hours   (2.535E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       2.68e-005       0.549        1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr




                    

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