ChemSpider 2D Image | sulfadimidine | C12H14N4O2S

sulfadimidine

  • Molecular FormulaC12H14N4O2S
  • Average mass278.330 Da
  • Monoisotopic mass278.083740 Da
  • ChemSpider ID5136

More details:



Featured data source



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

1068
200-346-4 [EINECS]
4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(4,6-diméthyl-2-pyrimidinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
57-68-1 [RN]
Benzenesulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
metazin [Trade name]
sulfadimidina [Spanish] [INN]
More...

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

48U51W007F [DBID]
00189_FLUKA [DBID]
46802_RIEDEL [DBID]
A-502 [DBID]
AI3-26817 [DBID]
AIDS027749 [DBID]
AIDS-027749 [DBID]
BN 2409 [DBID]
BRN 0261304 [DBID]
CBDivE_012932 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable, but light sensitive. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SCU-RAT LD50 2000 mg kg-1, ORL-MUS LD50 50000 mg kg-1, IPR-MUS LD50 1060 mg kg-1, SCU-MUS LD50 1440 mg kg-1, IVN-MUS LD50 1776 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      24/25 Alfa Aesar A19276
      J01EB03 Wikidata Q3976823
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: May cause liver, heart, kidney or blood injury Alfa Aesar A19276
    • Target Organs:

      Antibacterial TargetMol T0741
    • Chemical Class:

      A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. ChEBI CHEBI:102265
    • Drug Status:

      approved BIONET-Key Organics MS-1576
    • Compound Source:

      synthetic Microsource [01500548]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0035
      Anti-infection MedChem Express HY-B0035
      Anti-infection; MedChem Express HY-B0035
      Antiseptic; Zerenex Molecular [ZBioX-0584]
      Microbiology & Virology TargetMol T0741
      Others TargetMol T0741
      Sulfamethazine is a sulfonamide antibacterial. MedChem Express
      Sulfamethazine is a sulfonamide antibacterial.; Target: Antibacterial; Sulfamethazine is an antibiotic used to treat bronchitis, prostatitis and urinary tract infections. MedChem Express HY-B0035
      Sulfamethazine is a sulfonamide antibacterial.;Target: AntibacterialSulfamethazine is an antibiotic used to treat bronchitis, prostatitis and urinary tract infections. Sulfamethazine blocks the synthesis of dihydrofolic acid by inhibiting dihydropteroate synthase. In addition, sulfamethazine is a structural analog and competitive antagonist of para-aminobenzoic acid (PABA) and can inhibit normal bacterial utilization of PABA for the synthesis of folic acid, which is an important metabolite in DNA synthesis [1, 2]. MedChem Express HY-B0035
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 526.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±30.7 °C
Index of Refraction: 1.644
Molar Refractivity: 72.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.25
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.93
Polar Surface Area: 106 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 199.8±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) =  0.76
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-009  (Modified Grain method)
    MP  (exp database):  198.5 deg C
    Subcooled liquid VP: 4.59E-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):  2846
       log Kow used: 0.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1500 mg/L (29 deg C)
        Exper. Ref:  MERCK INDEX (1983); at pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1416.6 mg/L
    Wat Sol (Exper. database match) =  1500.00
       Exper. Ref:  MERCK INDEX (1983); at pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.776E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (exp database)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.1549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1496
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6624
 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):  6.12E-005 Pa (4.59E-007 mm Hg)
  Log Koa (Koawin est  ): 8.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.000242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.639 
       Mackay model           :  0.797 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5796 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  495.6
      Log Koc:  2.695 

 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: 0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.061E+006  hours   (2.109E+005 days)
    Half-Life from Model Lake : 5.521E+007  hours   (2.3E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00999         4.46         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form