Tinidazole C8H13N3O4S structure – Flashcards

Flashcard maker : Brad Bledsoe

Molecular Formula C8H13N3O4S
Average mass 247.271 Da
Density 1.4±0.1 g/cm3
Boiling Point 528.4±30.0 °C at 760 mmHg
Flash Point 273.4±24.6 °C
Molar Refractivity 58.9±0.5 cm3
Polarizability 23.4±0.5 10-24cm3
Surface Tension 57.1±7.0 dyne/cm
Molar Volume 172.4±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      127-128 °C Oxford University Chemical Safety Data (No longer updated) More details
      127 °C LKT Labs
      [T3454]
      127.5 °C Jean-Claude Bradley Open Melting Point Dataset 14988, 16634, 21489
      118-120 °C LabNetwork LN00202600
    • Experimental LogP:

      -0.27 Vitas-M STK801761
    • Experimental Solubility:

      5.2 mg/ml in DMSO, 1 mg/ml in H2O MedChem Express HY-B0177
      DMSO 49 mg/mL (198 mM); Water <1 mg/mL (<1 mM) MedChem Express HY-B0177
      Insoluble in water; soluble in most organic solvents LKT Labs
      [T3454]
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 2710 mg kg-1, IPR-RAT LD50 2720 mg kg-1, SCU-RAT LD50 3000 mg kg-1, IVN-RAT LD50 > 250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 40 LKT Labs
      [T3454]
      332 312 302 351 LKT Labs
      [T3454]
      Carc., Xn LKT Labs
      [T3454]
      IRRITANT Matrix Scientific 099187
      Safety glasses, adequiate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Antibiotic TargetMol T0893
    • Drug Status:

      approved BIONET-Key Organics KS-5180
    • Compound Source:

      synthetic Microsource
      [01502127]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0177
      Anti-infection MedChem Express HY-B0177
      Anti-infection; MedChem Express HY-B0177
      Antitrichomonal, antimicrobial agent; Zerenex Molecular
      [ZBioX-0426]
      DNA TargetMol T0893
      Microbiology & Virology TargetMol T0893
      Tinidazole is a synthesized imidazole derivative used in antiprotozoal treatment with antiamebic and antibacterial properties. MedChem Express
      Tinidazole is a synthesized imidazole derivative used in antiprotozoal treatment with antiamebic and antibacterial properties.; Target: Antibacterial; Tinidazole is a 5-nitroimidazole active in vitro against a wide variety of anaerobic bacteria and protozoa. MedChem Express HY-B0177
      Tinidazole is a synthesized imidazole derivative used in antiprotozoal treatment with antiamebic and antibacterial properties.;Target: Antibacterial;Tinidazole is a 5-nitroimidazole active in vitro against a wide variety of anaerobic bacteria and protozoa. Tinidazole is an effective treatment against anaerobic microorganisms based on its pharmacokinetic characteristics (C(max) 51 microg/ml, t(1/2) 12.5 h) and its excellent in vitro activity. Its long half-life allows once a day regimens. Tinidazole is as effective as metronidazole in the treatment of infections caused by T. vaginalis, giardiasis and amebiasis and bacterial vaginosis, malaria, odontogenic infections, anaerobic bacterial infections (pelvic inflammatory disease, diabetic foot), surgical prophylaxis (abdominal and hysterectomy) and Helicobacter pylori eradication. ;Tinidazole has recently been resurrected and FDA approved for trichomoniasis and BV in the USA and is being restudied as an alternative to metronidazole for MedChem Express HY-B0177

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 273.4±24.6 °C
Index of Refraction: 1.599
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.79
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.80
Polar Surface Area: 106 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 172.4±7.0 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) = 0.01
 Log Kow (Exper. database match) = -0.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 419.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 174.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.7E-007 (Modified Grain method)
 MP (exp database): 127-128 deg C
 Subcooled liquid VP: 2.82E-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): 1.986e+004
 log Kow used: -0.35 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.21E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.423E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.35 (exp database)
 Log Kaw used: -8.672 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.322
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3795
 Biowin2 (Non-Linear Model) : 0.0806
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4083 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3141 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0127
 Biowin6 (MITI Non-Linear Model): 0.0051
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1532
 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): 0.000376 Pa (2.82E-006 mm Hg)
 Log Koa (Koawin est ): 8.322
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00798 
 Octanol/air (Koa) model: 5.15E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.224 
 Mackay model : 0.39 
 Octanol/air (Koa) model: 0.0041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.5541 E-12 cm3/molecule-sec
 Half-Life = 0.496 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.955 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.45
 Log Koc: 1.952 

 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: -0.35 (expkow database)

 Volatilization from Water:
 Henry LC: 5.21E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.767E+007 hours (7.363E+005 days)
 Half-Life from Model Lake : 1.928E+008 hours (8.032E+006 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 0.000807 11.9 1000 
 Water 46.2 900 1000 
 Soil 53.8 1.8e+003 1000 
 Sediment 0.089 8.1e+003 0 
 Persistence Time: 976 hr




 

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