ChemSpider 2D Image | sulfamethoxydiazine | C11H12N4O3S


  • Molecular FormulaC11H12N4O3S
  • Average mass280.303 Da
  • Monoisotopic mass280.063019 Da
  • ChemSpider ID5135

More details:

Featured data source

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

211-480-8 [EINECS]
2-Sulfanilamido-5-methoxypyrimidin [German]
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(5-méthoxy-2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]

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

AHR 857 [DBID]
I 2586 [DBID]
AHR-857 [DBID]
AIDS008164 [DBID]
AIDS-008164 [DBID]
Bayer 5400 [DBID]
BRN 0621130 [DBID]
D02517 [DBID]
DivK1c_000468 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-104807
      H315; H319; H335 Biosynth W-104807
      P261; P305+P351+P338 Biosynth W-104807
      Warning Biosynth W-104807
    • Target Organs:

      Antibiotic TargetMol T0748
    • Chemical Class:

      A sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. ChEBI CHEBI:53727
    • Compound Source:

      synthetic Microsource [01501155]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0213
      Anti-infection MedChem Express HY-B0213
      Anti-infection; MedChem Express HY-B0213
      DHFR inhibitor TargetMol T0748
      Microbiology & Virology TargetMol T0748
      Sulfameter(Bayrena) is a long-acting sulfonamide antibacterial. MedChem Express
      Sulfameter(Bayrena) is a long-acting sulfonamide antibacterial.; Target: Antibacterial; Sulfameter(Bayrena) is a long-acting sulfonamide antibacterial. MedChem Express HY-B0213
      Sulfameter(Bayrena) is a long-acting sulfonamide antibacterial.;Target: AntibacterialSulfameter(Bayrena) is a long-acting sulfonamide antibacterial. It is used as a leprostatic agent in the treatment of urinary tract infections.Six physically healthy patients each were given 2 g of sulfameter simultaneously with a high lipid, high protein and high carbohydrate test meal. This experiment was designed as a threefold crossover study, and there was a randomized assignment of patients to the different conditions. The results show that sulfameter is significantly better absorbed when administered with a high lipid meal than when given with a high protein or high carbohydrate meal, demonstrated by the areas under the serum concentration curves (AUC), by the peak serum concentration and by the cumulative renal excretion. MedChem Express HY-B0213
  • Gas Chromatography
    • Retention Index (Kovats):

      2561 (estimated with error: 89) NIST Spectra mainlib_239043, replib_248700, replib_120986
    • Retention Index (Normal Alkane):

      2790 (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: 651069; 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: 539.4±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.0±31.8 °C
Index of Refraction: 1.647
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.09
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.68
Polar Surface Area: 116 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 191.3±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) =  -0.26
    Log Kow (Exper. database match) =  0.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-009  (Modified Grain method)
    MP  (exp database):  214-216 deg C
    Subcooled liquid VP: 4.47E-007 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):  7127
       log Kow used: 0.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  730 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7544.8 mg/L
    Wat Sol (Exper. database match) =  730.00
       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 :   9.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (exp database)
  Log Kaw used:  -9.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5123
   Biowin2 (Non-Linear Model)     :   0.3474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0841
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (Koawin est  ): 9.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.00165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9998 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.5
      Log Koc:  2.129 

 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: 0.41 (expkow database)

 Volatilization from Water:
    Henry LC:  9.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+008  hours   (4.364E+006 days)
    Half-Life from Model Lake : 1.142E+009  hours   (4.76E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000746        9.17         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr


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