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ChemSpider 2D Image | Sulfamethoxazole | C10H11N3O3S

Sulfamethoxazole

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID5138

More details:



Featured data source



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

4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(5-méthyl-1,2-oxazol-3-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(5-methyl-1,2-oxazol-3-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-amino-N-(5-méthylisoxazol-3-yl)benzènesulfonamide [French]
4-Amino-N-(5-methylisoxazol-3-yl)benzolsulfonamid [German]
723-46-6 [RN]
BACTRIM [Trade name]
Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
Gantanol [Trade name]
N1-(5-methylisoxazol-3-yl)-4-aminobenzene-1-sulfonamide
More...

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

46850_RIEDEL [DBID]
AIDS006897 [DBID]
AIDS-006897 [DBID]
BAS 00836086 [DBID]
BRN 0226453 [DBID]
CCRIS 567 [DBID]
CHEBI:9332 [DBID]
DivK1c_000649 [DBID]
DRG-0031 [DBID]
HSDB 3186 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      OFF-WHITE POWDER NIH Clinical Collection [SMR000058223]
    • Safety:

      36/37/38-43 LKT Labs [S8248]
      H315 H317 H319 H335 LKT Labs [S8248]
      IRRITANT Matrix Scientific 023869
      Irritant/Light Sensitive SynQuest 8H69-1-45
      P261; P262 Biosynth Q-201763
      Xi Abblis Chemicals AB1009297
      Xi LKT Labs [S8248]
    • Target Organs:

      DHPS inhibitor;FolC inhibitor TargetMol T0885
    • Compound Source:

      synthetic Microsource [01500550]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0661]
      Antibacterial MedChem Express HY-B0322
      Anti-infection MedChem Express HY-B0322
      Anti-infection; MedChem Express HY-B0322
      DHPS;FolC TargetMol T0885
      Enzyme TargetMol T0885
      Sulfamethoxazole is a sulfonamide bacteriostatic antibiotic. MedChem Express
      Sulfamethoxazole is a sulfonamide bacteriostatic antibiotic.; Target: Antibacterial; Sulfonamides are structural analogs and competitive antagonists of para-aminobenzoic acid (PABA). MedChem Express HY-B0322
      Sulfamethoxazole is a sulfonamide bacteriostatic antibiotic.;Target: AntibacterialSulfonamides are structural analogs and competitive antagonists of para-aminobenzoic acid (PABA). They inhibit normal bacterial utilization of PABA for the synthesis of folic acid, an important metabolite in DNA synthesis. The effects seen are usually bacteriostatic in nature. Folic acid is not synthesized in humans, but is instead a dietary requirement. This allows for the selective toxicity to bacterial cells (or any cell dependent on synthesizing folic acid) over human cells. Bacterial resistance to sulfamethoxazole is caused by mutations in the enzymes involved in folic acid synthesis that prevent the drug from binding to it. MedChem Express HY-B0322
  • Gas Chromatography
    • Retention Index (Kovats):

      2360 (estimated with error: 89) NIST Spectra mainlib_236956, replib_291025
    • Retention Index (Normal Alkane):

      2404.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 723466; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      2387 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.2 m; Column type: Packed; Heat rate: 12 K/min; Start T: 210 C; End T: 275 C; CAS no: 723466; Active phase: OV-101; Carrier gas: N2; Substrate: Gas-Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Roder, E.; Stuthe, W., Gas-chromatographisce Bestimmung von Sulfonamiden und ihren N4-Acetyl-Metaboliten aus Blut and Harn, Z. Anal. Chem., 271, 1974, 281-283.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 482.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.4±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 43.82
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.36
Polar Surface Area: 107 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 173.1±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) =  0.48
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    MP  (exp database):  167 deg C
    Subcooled liquid VP: 3.79E-006 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):  3942
       log Kow used: 0.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  610 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  869.45 mg/L
    Wat Sol (Exper. database match) =  610.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (exp database)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4479
   Biowin2 (Non-Linear Model)     :   0.1281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1165
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2907
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 11.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  0.0488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1531
      Log Koc:  3.185 

 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: 0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  9.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.747E+008  hours   (4.061E+007 days)
    Half-Life from Model Lake : 1.063E+010  hours   (4.43E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.56e-005       1.28         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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