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ChemSpider 2D Image | Tiabendazole | C10H7N3S

Tiabendazole

  • Molecular FormulaC10H7N3S
  • Average mass201.248 Da
  • Monoisotopic mass201.036072 Da
  • ChemSpider ID5237

More details:

Featured data source
The Merck Index Online

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

148-79-8 [RN]
1H-Benzimidazole, 2-(4-thiazolyl)- [ACD/Index Name]
2-(1,3-Thiazol-4-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(1,3-Thiazol-4-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-(1,3-Thiazol-4-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(4-Thiazoly)benzimidazole
2-(4-Thiazolyl)-1H-benzimidazole
2-(4-Thiazolyl)benzimidazole
205-725-8 [EINECS]
28558-32-9 [RN]
More...

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

1436 [DBID]
45684_RIEDEL [DBID]
A0920/0043056 [DBID]
AI3-50598 [DBID]
AIDS007903 [DBID]
AIDS-007903 [DBID]
BAS 00600238 [DBID]
BRN 0611403 [DBID]
Caswell No. 849A [DBID]
CCRIS 4510 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Pesticide; Drug; Food Toxin; Metabolite; Anthelmintic; Household Toxin; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3931
      ORL-RAT LD50 2080 mg kg-1, ORL-RBT LD50 3850 mg kg-1, ORL-MUS LD50 1300 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      D01AC06 Wikidata Q424986
      Minimize exposure. Do not release into the environment. OU Chemical Safety Data (No longer updated) More details
      P02CA02 Wikidata Q424986

    • Target Organs:

      Microtubule Associated inhibitor TargetMol T0938

    • Chemical Class:

      A member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including <ital>Aspergillus, Bot rytis, Cladosporium</ital> and <ital>Fusarium</ital>. ChEBI CHEBI:45979
      A member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. ChEBI CHEBI:45979

    • Bio Activity:

      ??-Tubulin TargetMol T0938
      Cell Cycle/Checkpoint TargetMol T0938
      Others MedChem Express HY-B0263
      Thiabendazole inhibites the mitochondrial helminth-specific enzyme, fumarate reductase, with anthelminthic property. MedChem Express http://www.medchemexpress.com/Nimodipine.html, HY-B0263
      Thiabendazole inhibites the mitochondrial helminth-specific enzyme, fumarate reductase, with anthelminthic property. ;Target: Fumarate Reductase;Tiabendazole serves to block angiogenesis in both frog embryos and human cells. It has also been shown to serve as a vascular disrupting agent to reduce newly established blood vessels. Tiabendazole has been shown to effectively do this in certain cancer cells. Thiabendazole works by inhibition of the mitochondrial, helminth-specific enzyme, fumarate reductase, with possible interaction with endogenous quinone [1].;Thiabendazole inhibited B16F10 proliferation in vitro in a dose- and time-dependent manner with an IC50 of 532.4 +/- 32.6, 322.9 +/- 28.9, 238.5 +/- 19.8 microM at 24, 48, and 72 h, respectively. Moreover, thiabendazole inhibited the angiogenesis and the migration of B16F10 cells in vitro. Furthermore, thiabendazole restrained transcription and translation of the VEGF gene in B16F10 in vitro, and the apoptotic percentage of B16F MedChem Express HY-B0263
  • Gas Chromatography

    • Retention Index (Kovats):

      1974 (estimated with error: 89) NIST Spectra mainlib_118975, replib_59474, replib_232214, replib_258135, replib_379876
      2088 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 148798; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      2080 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 148798; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2023.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 148798; Active phase: OV-101; Data type: Normal alkane RI; Authors: McMahon, B.M.; Burke, J.A., Expanding and tracking the capabilities of pesticide multiresidue methodology used in the food and drug administration's pesticide monitoring programs, J. Ass. Offic. Anal. Chem, 70(6), 1987, 1072-1081.) NIST Spectra nist ri
      2015.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 148798; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2040 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 148798; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2091 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 148798; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2036.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 148798; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2052.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 148798; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

    • Retention Index (Linear):

      2010 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 148798; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 446.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 226.2±16.9 °C
Index of Refraction: 1.740
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.49
ACD/KOC (pH 5.5): 462.78
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.35
ACD/KOC (pH 7.4): 473.43
Polar Surface Area: 70 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 143.1±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) =  2.00
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Nielsen,LS et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-010  (Modified Grain method)
    MP  (exp database):  300 deg C
    VP  (exp database):  4.00E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 2.1E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  339.2
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  479.7 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.12E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -9.062  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1657
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.0836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9728 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2212
      Log Koc:  3.345 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.908E+007  hours   (1.628E+006 days)
    Half-Life from Model Lake : 4.263E+008  hours   (1.776E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0155          3.95         1000       
   Water     19.2            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 732 hr

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