Sulfaclozine C10H9ClN4O2S structure

Flashcard maker : Marta Browning

Molecular Formula C10H9ClN4O2S
Average mass 284.722 Da
Density 1.6┬▒0.1 g/cm3
Boiling Point 495.7┬▒55.0 °C at 760 mmHg
Flash Point 253.6┬▒31.5 °C
Molar Refractivity 68.0┬▒0.4 cm3
Polarizability 26.9┬▒0.5 10-24cm3
Surface Tension 83.4┬▒3.0 dyne/cm
Molar Volume 179.2┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      H2O MedChem Express HY-19285
  • Miscellaneous
    • Bio Activity:

      Antibacterial Antiparasitic MedChem Express HY-19285
      Anti-infection; MedChem Express HY-19285
      Sulfaclozine is an efficacious sulphonamide derivative with antibacterial and anticoccidial effects.;Target: Antibacterial, AntiparasiticSulfaclozine is an antibiotic commonly used in poultry for the treatment of coccidiosis and various infectious diseases, in broiler chickens. Sulfaclozine is commonly used for the treatment of various poultry diseases (particularly, collibacteriosis, fowl cholera and coccidiosis). MedChem Express HY-19285

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

Density: 1.6┬▒0.1 g/cm3
Boiling Point: 495.7┬▒55.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3┬▒3.0 kJ/mol
Flash Point: 253.6┬▒31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 68.0┬▒0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 23.52
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 106 Å2
Polarizability: 26.9┬▒0.5 10-24cm3
Surface Tension: 83.4┬▒3.0 dyne/cm
Molar Volume: 179.2┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 446.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): 187.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.18E-008 (Modified Grain method)
 Subcooled liquid VP: 5.94E-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): 8235
 log Kow used: 0.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 945.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.09E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.368E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.31 (KowWin est)
 Log Kaw used: -10.068 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.378
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1958
 Biowin2 (Non-Linear Model) : 0.0070
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2284 (months )
 Biowin4 (Primary Survey Model) : 3.1632 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2371
 Biowin6 (MITI Non-Linear Model): 0.0016
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4166
 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): 7.92E-005 Pa (5.94E-007 mm Hg)
 Log Koa (Koawin est ): 10.378
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0379 
 Octanol/air (Koa) model: 0.00586 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.578 
 Mackay model : 0.752 
 Octanol/air (Koa) model: 0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.5541 E-12 cm3/molecule-sec
 Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.834 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 306
 Log Koc: 2.486 

 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: 0.31 (estimated)

 Volatilization from Water:
 Henry LC: 2.09E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.727E+008 hours (1.97E+007 days)
 Half-Life from Model Lake : 5.157E+009 hours (2.149E+008 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 6.86e-005 9.67 1000 
 Water 48 1.44e+003 1000 
 Soil 51.9 2.88e+003 1000 
 Sediment 0.0953 1.3e+004 0 
 Persistence Time: 1.2e+003 hr




 

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