ChemSpider 2D Image | Sulfafurazole | C11H13N3O3S

Sulfafurazole

  • Molecular FormulaC11H13N3O3S
  • Average mass267.304 Da
  • Monoisotopic mass267.067749 Da
  • ChemSpider ID5151

More details:



Featured data source



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

127-69-5 [RN]
204-858-9 [EINECS]
4177
4-Amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(3,4-diméthyl-1,2-oxazol-5-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
5-(p-Aminobenzenesulfonamido)-3,4-dimethylisooxazole
740T4C525W
Benzenesulfonamide, 4-amino-N-(3,4-dimethyl-5-isoxazolyl)- [ACD/Index Name]
Gantrizin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
46916_RIEDEL [DBID]
AI3-24003 [DBID]
AIDS008207 [DBID]
AIDS-008207 [DBID]
BAS 00531889 [DBID]
BRN 0263871 [DBID]
C07318 [DBID]
CCRIS 568 [DBID]
D00450 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR000037657]
      white to cream powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 10000 mg kg-1, ORL-MUS LD50 6800 mg kg-1, ORL-RBT LD50 20000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      IRRITANT Matrix Scientific 063874
      J01EB05 Wikidata Q372598
      S01AB02 Wikidata Q372598
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Antibiotic TargetMol T0750
    • Chemical Class:

      A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. ChEBI CHEBI:102484
    • Compound Source:

      synthetic Microsource [01500555]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 731
      A selective ETA endothelin receptor antagonist (IC50 values are 600 and 2200 nM for ETA and ETB receptors respectively). Tocris Bioscience 0731, 731
      Antibacterial MedChem Express HY-B0323
      Antibacterial Endothelin Receptor MedChem Express HY-B0323
      Anti-infection MedChem Express HY-B0323
      Anti-infection; GPCR/G protein; MedChem Express HY-B0323
      Antiseptic; Protozoacide; Zerenex Molecular [ZBioX-0629]
      Dihydropteroate synthase TargetMol T0750
      Endothelin ETA antagonist Tocris Bioscience 0731, 731
      Endothelin Receptors Tocris Bioscience 731
      Microbiology & Virology TargetMol T0750
      Peptide Receptors Tocris Bioscience 731
      Sulfisoxazole, a endothelin receptor antagonist, is a sulfonamide antibacterial with an oxazole substituent. MedChem Express
      Sulfisoxazole, a endothelin receptor antagonist, is a sulfonamide antibacterial with an oxazole substituent.; Target: Antibacterial; Endothelin Receptor; The sulfanilamide antibacterial agent sulfisoxazole was found to be a good endothelin receptor antagonist (IC50's of 0.60 microM and 22 microM for the ETA and ETB receptors, respectively) [1]. MedChem Express HY-B0323
      Sulfisoxazole, a endothelin receptor antagonist, is a sulfonamide antibacterial with an oxazole substituent.;Target: Antibacterial; Endothelin Receptor;The sulfanilamide antibacterial agent sulfisoxazole was found to be a good endothelin receptor antagonist (IC50's of 0.60 microM and 22 microM for the ETA and ETB receptors, respectively) [1]. Sulfisoxazole is used to treat or prevent infections in many different parts of the body. It belongs to the group of medicines known as sulfonamide antibiotics. It works by preventing the growth of bacteria [2]. MedChem Express HY-B0323
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.4±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 37.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 107 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 189.4±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) =  1.03
    Log Kow (Exper. database match) =  1.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    MP  (exp database):  191 deg C
    Subcooled liquid VP: 1.97E-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):  2597
       log Kow used: 1.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.71 mg/L
    Wat Sol (Exper. database match) =  300.00
       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 :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (exp database)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4959
   Biowin2 (Non-Linear Model)     :   0.1766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5670
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 11.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.0579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3864 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2583
      Log Koc:  3.412 

 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 = 0.078 (BCF = 1.196)
       log Kow used: 1.01 (expkow database)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.03E+008  hours   (3.763E+007 days)
    Half-Life from Model Lake : 9.851E+009  hours   (4.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.43e-005       7.93         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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