ChemSpider 2D Image | sulfanilamide | C6H8N2O2S

sulfanilamide

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID5142

More details:



Featured data source



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

200-563-4 [EINECS]
21240MF57M
4-Aminobenzenesulfonamide [ACD/IUPAC Name]
4-Aminobenzènesulfonamide [French] [ACD/IUPAC Name]
4-Aminobenzolsulfonamid [German] [ACD/IUPAC Name]
63-74-1 [RN]
Benzenesulfonamide, 4-amino- [ACD/Index Name]
p-Aminobenzensulfonamide
Prontosil album [Trade name]
Prontylin [Trade name]
More...

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

CHEBI:45373 [DBID]
33626_RIEDEL [DBID]
46874_RIEDEL [DBID]
A 349 [DBID]
A-349 [DBID]
AC-907/25014139 [DBID]
AI3-00952 [DBID]
AIDS019103 [DBID]
AIDS-019103 [DBID]
BRN 0511852 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20587]
      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Light sensitive. Combustible. Incompatible with strong acids,strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 3700 mg kg-1, IPR-MUS LD50 930 mg kg-1, IVN-MUS LD50 621 mg kg-1, ORL-RBT LD50 1300 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-20587]
      20/21/36/37/39 Novochemy [NC-20587]
      26-37-60 Alfa Aesar A13001
      36/37/38 Alfa Aesar A13001
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13001
      D06BA05 Wikidata Q423423
      GHS07; GHS09 Novochemy [NC-20587]
      H315-H319-H335 Alfa Aesar A13001
      H332; H403 Novochemy [NC-20587]
      J01EB06 Wikidata Q423423
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13001
      P309+P311; P211; P242 Novochemy [NC-20587]
      R52/53 Novochemy [NC-20587]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13001
      Warning Novochemy [NC-20587]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A13001
      Xi Abblis Chemicals AB1002011
    • Target Organs:

      Antibacterial TargetMol T0123
    • Chemical Class:

      A sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position. ChEBI CHEBI:45373
    • Compound Source:

      synthetic Microsource [01500646]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0242
      Anti-infection MedChem Express HY-B0242
      Anti-infection; MedChem Express HY-B0242
      Dihydropteroate synthase TargetMol T0123
      Microbiology & Virology TargetMol T0123
      Sulfanilamide is a competitive inhibitor for bacterial enzyme dihydropteroate synthetase with IC50 of 320 ?M.; Target: dihydropteroate synthetase; Antibacterial; Sulfanilamide containing the sulfonamide functional group displays inhibitory activity for dihydropteroate synthetase partially purified from Escherichia coli which normally uses para-aminobenzoic acid (PABA) for synthesizing the necessary folic acid acting as a coenzyme in the synthesis of purine, pyrimidine and other amino acids, exhibiting an IC 50 of 320 ?M for dihydropteroate synthetasea and Km of 2.5 uM for PABA [1]. MedChem Express HY-B0242
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 400.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 196.0±29.3 °C
Index of Refraction: 1.628
Molar Refractivity: 42.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.82
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.81
Polar Surface Area: 95 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 120.7±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) =  -0.55
    Log Kow (Exper. database match) =  -0.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-006  (Modified Grain method)
    MP  (exp database):  165.5 deg C
    Subcooled liquid VP: 0.000205 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):  2.032e+005
       log Kow used: -0.62 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7500 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2649e+005 mg/L
    Wat Sol (Exper. database match) =  7500.00
       Exper. Ref:  MERCK INDEX (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.162E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (exp database)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4318
   Biowin2 (Non-Linear Model)     :   0.2069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0750
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 7.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  9.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.000772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0144 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.23
      Log Koc:  1.605 

 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: -0.62 (expkow database)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.156E+006  hours   (2.148E+005 days)
    Half-Life from Model Lake : 5.625E+007  hours   (2.344E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00211         11.2         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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