Sulfathiazole C9H9N3O2S2 structure – Flashcards

Flashcard maker : Margaret Bruce

Molecular Formula C9H9N3O2S2
Average mass 255.317 Da
Density 1.6±0.1 g/cm3
Boiling Point 479.5±47.0 °C at 760 mmHg
Flash Point 243.8±29.3 °C
Molar Refractivity 63.5±0.4 cm3
Polarizability 25.2±0.5 10-24cm3
Surface Tension 83.1±3.0 dyne/cm
Molar Volume 163.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      200 °C TCI S0272
      200-203 °C Alfa Aesar
      202 °C Oxford University Chemical Safety Data (No longer updated) More details
      199-202 °C Merck Millipore 3230, 821112
      202.5 °C Jean-Claude Bradley Open Melting Point Dataset 28555, 28556
      200 °C Jean-Claude Bradley Open Melting Point Dataset 28555, 28556
      202 °C Jean-Claude Bradley Open Melting Point Dataset 15438, 17204, 21528, 8442
      200-203 °C Alfa Aesar A10727
      80 °C Biosynth Q-201766
      196-198 °C LabNetwork LN00225368
    • Experimental Flash Point:

      102.9 °C Biosynth Q-201766
    • Experimental Gravity:

      102.9 g/mL Biosynth Q-201766
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0507
      -2.43 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      DMSO 50 mg/mL; Water <1 mg/mL MedChem Express http://www.medchemexpress.com/Sulfathiazole-sodium.html, HY-B0507
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      200 °C TCI
      200 °C TCI S0272
  • Miscellaneous
    • Appearance:

      white to cream powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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:

      IPR-MUS LD50 400 mg kg-1, SCU-MUS LD50 1450 mg kg-1, IVN-MUS LD50 990 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A10727
      36/37/38 Alfa Aesar A10727
      H315-H319-H335 Alfa Aesar A10727
      P261; P262 Biosynth Q-201766
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10727
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10727
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10727
    • Target Organs:

      Antibiotic;DHPS inhibitor TargetMol T0747
    • Compound Source:

      synthetic Microsource
      [01500553]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0507
      Anti-infection MedChem Express HY-B0507
      Anti-infection; MedChem Express HY-B0507
      Dihydropteroate synthetase;DHPS TargetMol T0747
      Enzyme TargetMol T0747
      Sulfathiazole is an organosulfur compound that has been used as a short-acting sulfa drug.; Target: Antibacterial; Sulfathiazole (20 ?g/L) starts to be degraded between day 31 and day 38 in one of the two batch reactors containing different wastewater matrices. MedChem Express HY-B0507
      Sulfonamide; Zerenex Molecular
      [ZBioX-0664]
  • Gas Chromatography
    • Retention Index (Kovats):

      2423 (estimated with error: 89) NIST Spectra mainlib_231963, replib_290925, replib_65076

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

Density: 1.6±0.1 g/cm3
Boiling Point: 479.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±29.3 °C
Index of Refraction: 1.704
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.50
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.59
Polar Surface Area: 122 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 163.5±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) = 0.72
 Log Kow (Exper. database match) = 0.05
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 428.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 179.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.24E-008 (Modified Grain method)
 MP (exp database): 189 deg C
 Subcooled liquid VP: 1.69E-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): 2.003e+004
 log Kow used: 0.05 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 373 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 671.45 mg/L
 Wat Sol (Exper. database match) = 373.00
 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 : 5.85E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.434E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.05 (exp database)
 Log Kaw used: -11.621 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.671
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3922
 Biowin2 (Non-Linear Model) : 0.0742
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5000 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3710 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1558
 Biowin6 (MITI Non-Linear Model): 0.0047
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0143
 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): 0.000225 Pa (1.69E-006 mm Hg)
 Log Koa (Koawin est ): 11.671
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0133 
 Octanol/air (Koa) model: 0.115 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.325 
 Mackay model : 0.516 
 Octanol/air (Koa) model: 0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 53.6431 E-12 cm3/molecule-sec
 Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.393 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 945.1
 Log Koc: 2.975 

 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: 0.05 (expkow database)

 Volatilization from Water:
 Henry LC: 5.85E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.599E+010 hours (6.663E+008 days)
 Half-Life from Model Lake : 1.745E+011 hours (7.269E+009 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 1.49e-006 4.79 1000 
 Water 45.7 900 1000 
 Soil 54.2 1.8e+003 1000 
 Sediment 0.0887 8.1e+003 0 
 Persistence Time: 983 hr




 

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