sulfadimethoxine C12H14N4O4S structure Flashcard

C12H14N4O4S structure
Molecular Formula C12H14N4O4S
Average mass 310.329 Da
Density 1.4±0.1 g/cm3
Boiling Point 548.5±60.0 °C at 760 mmHg
Flash Point 285.5±32.9 °C
Molar Refractivity 75.9±0.4 cm3
Polarizability 30.1±0.5 10-24cm3
Surface Tension 69.5±3.0 dyne/cm
Molar Volume 215.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      200 °C TCI S0359
      201 °C LKT Labs
      [S8246]
      203.5 °C Jean-Claude Bradley Open Melting Point Dataset 21541, 28536, 28537, 28538
      204.5 °C Jean-Claude Bradley Open Melting Point Dataset 28536, 28537, 28538
      200 °C LabNetwork LN00194965
      201-203 °C FooDB FDB010661
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0337
      10 mM in H2O MedChem Express HY-B0337
      Soluble in dilute HCl, and in aqueous solutions of sodium carbonate. LKT Labs
      [S8246]
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      200 °C TCI
      200 °C TCI S0359
  • Miscellaneous
    • Safety:

      36/37/38-43 LKT Labs
      [S8246]
      H315 H317 H319 H335 LKT Labs
      [S8246]
      None LKT Labs
      [S8246]
      Xi Abblis Chemicals AB1004582
      Xi LKT Labs
      [S8246]
    • Target Organs:

      Antibiotic TargetMol T1078
    • Drug Status:

      approved BIONET-Key Organics KS-5335
    • Compound Source:

      synthetic Microsource
      [01501144]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0337
      Anti-infection MedChem Express HY-B0337
      Anti-infection; MedChem Express HY-B0337
      Microbiology & Virology TargetMol T1078
      Others TargetMol T1078
      Sulfadimethoxine is a sulfonamide antibiotic. MedChem Express
      Sulfadimethoxine is a sulfonamide antibiotic.; Target: Antibacterial; Sulfadimethoxine is a sulfonamide antibiotic. MedChem Express HY-B0337
      Sulfadimethoxine is a sulfonamide antibiotic.;Target: AntibacterialSulfadimethoxine is a sulfonamide antibiotic. Sulfadimethoxine is used to treat many infections including treatment of respiratory, urinary tract, enteric, and soft tissue infections. It is most frequently used in veterinary medicine, although it is approved in some countries for use in humans. Sulfadimethoxine inhibits bacterial synthesis of folic acid (pteroylglutamic acid) from para-aminobenzoic acid. Sulfadimethoxine is approved in Russia for use in humans, including children, and has been successfully used there for more than 35 years. It is widely available in Russia as an over-the-counter drug manufactured by a number of Russian pharmaceutical companies [1]. MedChem Express HY-B0337
  • Gas Chromatography
    • Retention Index (Kovats):

      2750 (estimated with error: 89) NIST Spectra mainlib_236954, replib_248693

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.5±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: 1.48
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.76
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
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) = 1.17
 Log Kow (Exper. database match) = 1.63
 Exper. Ref: Hansch,C et al. (1995)

 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): 1.49E-009 (Modified Grain method)
 MP (exp database): 203.5 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): 433.1
 log Kow used: 1.63 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 343 mg/L ( deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3930.6 mg/L
 Wat Sol (Exper. database match) = 343.00
 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 : 1.30E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.63 (exp database)
 Log Kaw used: -12.275 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.905
 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 ): 13.905
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.196 
 Octanol/air (Koa) model: 19.7 
 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 = 201.6592 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.636 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 : 95.73
 Log Koc: 1.981 

 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 = 0.555 (BCF = 3.59)
 log Kow used: 1.63 (expkow database)

 Volatilization from Water:
 Henry LC: 1.3E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.934E+010 hours (3.306E+009 days)
 Half-Life from Model Lake : 8.655E+011 hours (3.606E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 2.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 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 1.71e-006 1.27 1000 
 Water 30.3 900 1000 
 Soil 69.6 1.8e+003 1000 
 Sediment 0.0831 8.1e+003 0 
 Persistence Time: 1.24e+003 hr




 

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