ChemSpider 2D Image | Sulfapyridine | C11H11N3O2S


  • Molecular FormulaC11H11N3O2S
  • Average mass249.289 Da
  • Monoisotopic mass249.057190 Da
  • ChemSpider ID5145

More details:

Featured data source

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

144-83-2 [RN]
205-642-7 [EINECS]
4-Amino-N-(2-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(2-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(2-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-(pyridin-2-yl)benzenesulfonamide [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N-2-pyridinyl- [ACD/Index Name]
M & B 693

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

A-499 [DBID]
AI3-01049 [DBID]
AIDS008360 [DBID]
AIDS-008360 [DBID]
AO-801/41077453 [DBID]
D02434 [DBID]
DivK1c_000216 [DBID]
KBio1_000216 [DBID]
KBio2_001476 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Protect from light. Incompatiblewith strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Handle with care. Oxford University Chemical Safety Data (No longer updated) More details
      IRRITANT Matrix Scientific 037582
      J01EB04 Wikidata Q3976827
      TBC SynQuest 8H69-1-5D
    • Target Organs:

      Antibiotic TargetMol T0767
    • Chemical Class:

      A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. ChEBI CHEBI:132842
    • Drug Status:

      approved BIONET-Key Organics HS-0063
    • Compound Source:

      synthetic Microsource [01500551]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0212
      Anti-infection MedChem Express HY-B0212
      Anti-infection; MedChem Express HY-B0212
      Dihydropteroate synthetase TargetMol T0767
      Microbiology & Virology TargetMol T0767
      Sulfapyridine(Dagenan) is a sulfonamide antibacterial. MedChem Express
      Sulfapyridine(Dagenan) is a sulfonamide antibacterial.; Target: Antibacterial; Sulfapyridine(Dagenan) is a sulfonamide antibacterial. MedChem Express HY-B0212
      Sulfapyridine(Dagenan) is a sulfonamide antibacterial.;Target: AntibacterialSulfapyridine(Dagenan) is a sulfonamide antibacterial. Sulfapyridine is not prescribed for the treatment in humans any more. However, it may be used to treat Linear IgA Disease. It is a good antibacterial drug, but its water solubility is very dependent on PH. Thus, there is a risk of crystallization within the bladder or urethra, which could lead to pain or blockage. The drug sulfasalazine is structurally one molecule of mesalamine linked to one molecule of Sulfapyridine with an azo bond [1]. MedChem Express HY-B0212
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 473.5±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.2±30.4 °C
Index of Refraction: 1.674
Molar Refractivity: 65.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 42.60
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 36.99
Polar Surface Area: 93 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 174.1±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) =  0.53
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    MP  (exp database):  192 deg C
    Subcooled liquid VP: 2.34E-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):  1.199e+004
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  268 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6580.4 mg/L
    Wat Sol (Exper. database match) =  268.00
       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 :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2405
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1549
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1091 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1743
      Log Koc:  3.241 

 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: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.559E+009  hours   (3.566E+008 days)
    Half-Life from Model Lake : 9.338E+010  hours   (3.891E+009 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       2.51e-006       8.25         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr


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