ChemSpider 2D Image | Tinidazole | C8H13N3O4S

Tinidazole

  • Molecular FormulaC8H13N3O4S
  • Average mass247.271 Da
  • Monoisotopic mass247.062683 Da
  • ChemSpider ID5279

More details:

Featured data source
The Merck Index Online

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

1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazol [German] [ACD/IUPAC Name]
1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole [ACD/IUPAC Name]
1-[2-(Éthylsulfonyl)éthyl]-2-méthyl-5-nitro-1H-imidazole [French] [ACD/IUPAC Name]
1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitroimidazole
148159-84-6 [RN]
19387-91-8 [RN]
1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro- [ACD/Index Name]
1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-, radical ion(1-)
243-014-4 [EINECS]
Ethyl[2-(2-methyl-5-nitro-1-imidazoIyl)ethyl]sulfone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

033KF7V46H [DBID]
2653 [DBID]
618182 [DBID]
CHEBI:63627 [DBID]
UNII-033KF7V46H [DBID]
AIDS007940 [DBID]
AIDS-007940 [DBID]
BAS 00604596 [DBID]
BRN 0618182 [DBID]
CCRIS 7621 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details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 250 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      J01XD02 Wikidata Q1321320
      P01AB02 Wikidata Q1321320
      Safety glasses, adequiate ventilation. OU Chemical Safety Data (No longer updated) More details

    • Target Organs:

      Antibiotic TargetMol T0893

    • Chemical Class:

      1<element>H</element>-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. ChEBI CHEBI:63627
      1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. ChEBI CHEBI:63627

    • Bio Activity:

      Antibacterial MedChem Express HY-B0177
      Anti-infection MedChem Express HY-B0177
      Anti-infection; MedChem Express HY-B0177
      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, version: 14.00

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

Click to predict properties on the Chemicalize site


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