Found 321 results

Search term: MF = 'C_{14}H_{12}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 4-Hydroxy-1-methyl-N-phenyl-1H-thieno[3,2-c][1,2]thiazine-3-carboxamide 2,2-dioxide | C14H12N2O4S2

4-Hydroxy-1-methyl-N-phenyl-1H-thieno[3,2-c][1,2]thiazine-3-carboxamide 2,2-dioxide

  • Molecular FormulaC14H12N2O4S2
  • Average mass336.386 Da
  • Monoisotopic mass336.023834 Da
  • ChemSpider ID17989488

More details:

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

1H-Thieno[3,2-c][1,2]thiazine-3-carboxamide, 4-hydroxy-1-methyl-N-phenyl-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 4-hydroxy-1-méthyl-N-phényl-1H-thiéno[3,2-c][1,2]thiazine-3-carboxamide [French] [ACD/IUPAC Name]
4-Hydroxy-1-methyl-N-phenyl-1H-thieno[3,2-c][1,2]thiazin-3-carboxamid-2,2-dioxid [German] [ACD/IUPAC Name]
4-Hydroxy-1-methyl-N-phenyl-1H-thieno[3,2-c][1,2]thiazine-3-carboxamide 2,2-dioxide [ACD/IUPAC Name]
N3-phenyl-4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2λ6-thieno[3,2-c][1,2]thiazine-3-carboxamide
303987-70-4 [RN]
4-hydroxy-1-methyl-2,2-dioxo-N-phenyl-1,2-dihydro-2λ6-thieno[3,2-c][1,2]thiazine-3-carboxamide
4-hydroxy-1-methyl-2,2-dioxo-N-phenyl-1H-2λ6-thieno[3,2-c][1,2]thiazine-3-carboxamide
MFCD00111539 [MDL number]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.735
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.75
    ACD/LogD (pH 7.4): -1.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 123 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 82.7±3.0 dyne/cm
    Molar Volume: 208.2±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-015  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.7331
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.34 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0844
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0571
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1284
 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):  1.52E-010 Pa (1.14E-012 mm Hg)
  Log Koa (Koawin est  ): 17.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+004 
       Octanol/air (Koa) model:  1.53E+005 
   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 = 139.6176 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  108.4
      Log Koc:  2.035 

 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 = 1.967 (BCF = 92.66)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.503E+012  hours   (3.959E+011 days)
    Half-Life from Model Lake : 1.037E+014  hours   (4.319E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00106         1.61         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.776           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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