ChemSpider 2D Image | Sulfadoxine | C12H14N4O4S

Sulfadoxine

  • Molecular FormulaC12H14N4O4S
  • Average mass310.329 Da
  • Monoisotopic mass310.073578 Da
  • ChemSpider ID16218

More details:



Featured data source



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

2061
219-504-9 [EINECS]
2447-57-6 [RN]
4-Amino-N-(5,6-diméthoxy-4-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-(5,6-Dimethoxypyrimidin-4-Yl)Benzenesulfonamide
4-amino-N-(5,6-diméthoxypyrimidin-4-yl)benzènesulfonamide
4-Amino-N-(5,6-dimethoxypyrimidin-4-yl)benzolsulfonamid
4-amino-N-[5,6-bis(methyloxy)pyrimidin-4-yl]benzenesulfonamide
88463U4SM5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46810_RIEDEL [DBID]
AIDS007816 [DBID]
AIDS-007816 [DBID]
BRN 0625453 [DBID]
C07630 [DBID]
D00580 [DBID]
MFCD00792890 [DBID]
NCGC00016612-01 [DBID]
Prestwick0_001094 [DBID]
Prestwick1_001094 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [S8144]
      GHS07 Biosynth W-107313
      H315 H319 H335 LKT Labs [S8144]
      H315; H319; H335 Biosynth W-107313
      None LKT Labs [S8144]
      P261; P305+P351+P338 Biosynth W-107313
      Warning Biosynth W-107313
      Xi Abblis Chemicals AB1009462
      Xi LKT Labs [S8144]
    • Target Organs:

      DHPS inhibitor;DHFR inhibitor TargetMol T0836
    • Chemical Class:

      A sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamin e (CHEBI:8673) it is used as an antimalarial. ChEBI CHEBI:9329
    • Drug Status:

      approved BIONET-Key Organics KS-5334
    • Bio Activity:

      Anti-infection MedChem Express HY-B0439
      Anti-infection; MedChem Express HY-B0439
      Antiparasitic MedChem Express HY-B0439
      DHPS;DHFR-TS TargetMol T0836
      Enzyme TargetMol T0836
      Sulfadoxine(Sulphadoxine) is a long acting sulfonamide that is used, usually in combination with other drugs, for respiratory, urinary tract and malarial infections. MedChem Express
      Sulfadoxine(Sulphadoxine) is a long acting sulfonamide that is used, usually in combination with other drugs, for respiratory, urinary tract and malarial infections.; Target: Antiparasitic; Sulfadoxine(Sulphadoxine) is an ultra-long-lasting sulfonamide. MedChem Express HY-B0439
      Sulfadoxine(Sulphadoxine) is a long acting sulfonamide that is used, usually in combination with other drugs, for respiratory, urinary tract and malarial infections.;Target: AntiparasiticSulfadoxine(Sulphadoxine) is an ultra-long-lasting sulfonamide. Sulfadoxine is often used in combination with pyrimethamine to treat or prevent malaria. Both drugs are antifolates; they inhibit the production of enzymes involved in the synthesis of folic acid within the parasites. Either drug by itself is only moderately effective in treating malaria, because the parasite Plasmodium falciparum may be able to use exogenous folic acid, i.e. folic acid which is present in the parasite's environment, while in combination, the two substances have a synergistic effect which outbalances that ability [1, 2]. MedChem Express HY-B0439
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 270.0±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 75.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.75
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 215.3±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) =  -0.24
    Log Kow (Exper. database match) =  0.70
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
    MP  (exp database):  190-194 deg C
    Subcooled liquid VP: 1.15E-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):  2697
       log Kow used: 0.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3930.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (exp database)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6299
   Biowin2 (Non-Linear Model)     :   0.7670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0636
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2780
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 13.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  21.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2684 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.76
      Log Koc:  1.999 

 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: 0.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.263E+011  hours   (3.026E+010 days)
    Half-Life from Model Lake : 7.924E+012  hours   (3.302E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.64e-007       9.08         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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