ChemSpider 2D Image | Sulfadiazine | C10H10N4O2S


  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID5026

More details:

Featured data source

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

200-685-8 [EINECS]
2-Sulfanilamidopyrimidin [German]
4-Amino-N-(2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]

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

. [DBID]
A 306 [DBID]
A-306 [DBID]
AI3-01047 [DBID]
AIDS007351 [DBID]
AIDS-007351 [DBID]
AIDS105152 [DBID]
AIDS-105152 [DBID]
AIDS105685 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-24-26-37-45 Alfa Aesar A12370
      22-36/37/38-42/43 Alfa Aesar A12370
      22-36/37/38-42/43 LKT Labs [S8245]
      Danger Alfa Aesar A12370
      Danger Biosynth Q-201760
      GHS07; GHS08 Biosynth Q-201760
      H302 H315 H317 H319 H334 H335 LKT Labs [S8245]
      H302; H315; H317; H319; H334; H335 Biosynth Q-201760
      H334-H302-H335-H315-H319-H317 Alfa Aesar A12370
      IRRITANT Matrix Scientific 064479
      J01EC02 Wikidata Q2555060
      None LKT Labs [S8245]
      P261; P280; P305+P351+P338; P342+P311 Biosynth Q-201760
      P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A12370
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A12370
      Xn LKT Labs [S8245]
    • Target Organs:

      Antibiotic TargetMol T0930
    • Chemical Class:

      A sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. ChEBI CHEBI:9328
    • Drug Status:

      approved BIONET-Key Organics KS-1144
    • Compound Source:

      synthetic Microsource [01500546]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0273
      Antibacterial agent; Zerenex Molecular [ZBioX-0674]
      Anti-infection MedChem Express HY-B0273
      Anti-infection; MedChem Express HY-B0273
      DHPS TargetMol T0930
      Microbiology & Virology TargetMol T0930
      Sulfadiazine is a sulfonamide antibiotic. MedChem Express
      Sulfadiazine is a sulfonamide antibiotic.; Target: Antibacterial; Sulfadiazine eliminates bacteria that cause infections by stopping the production of folate inside the bacterial cell, and is commonly used to treat urinary tract infections (UTIs). MedChem Express HY-B0273
      Sulfadiazine is a sulfonamide antibiotic.;Target: AntibacterialSulfadiazine eliminates bacteria that cause infections by stopping the production of folate inside the bacterial cell, and is commonly used to treat urinary tract infections (UTIs). In combination, sulfadiazine and pyrimethamine, can be used to treat toxoplasmosis, a disease caused by Toxoplasma gondii. From Wikipedia.;The ulcers who treated with silver sulfadiazine cream responded rapidly, with one-third showing bacterial levels of less than 10(5) within three days, and half within a week [1]. MedChem Express HY-B0273
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 512.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.8±30.7 °C
Index of Refraction: 1.679
Molar Refractivity: 63.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.67
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.15
Polar Surface Area: 106 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 82.7±3.0 dyne/cm
Molar Volume: 167.3±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) =  -0.34
    Log Kow (Exper. database match) =  -0.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    MP  (exp database):  255.5 dec deg C
    Subcooled liquid VP: 1.72E-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):  2.814e+004
       log Kow used: -0.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  77 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14316 mg/L
    Wat Sol (Exper. database match) =  77.00
       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 :   1.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.156E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (exp database)
  Log Kaw used:  -8.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3946
   Biowin2 (Non-Linear Model)     :   0.0793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1326
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 8.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  3.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.00247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0463 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.9
      Log Koc:  2.276 

 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: -0.09 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.862E+006  hours   (2.443E+005 days)
    Half-Life from Model Lake : 6.395E+007  hours   (2.665E+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       0.0131          9.15         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 967 hr


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