pentetrazol C6H10N4 structure Flashcard

C6H10N4 structure
Molecular FormulaC6H10N4
Average mass138.170 Da
Density1.4±0.1 g/cm3
Boiling Point339.3±11.0 °C at 760 mmHg
Flash Point159.0±19.3 °C
Molar Refractivity38.2±0.5 cm3
Polarizability15.1±0.5 10-24cm3
Surface Tension60.2±7.0 dyne/cm
Molar Volume96.8±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      60 °C TCI P0046
      57-58 °C Oxford University Chemical Safety Data (No longer updated) More details
      60 °C Jean-Claude Bradley Open Melting Point Dataset 439
      57.5 °C Jean-Claude Bradley Open Melting Point Dataset 15528
      59.5 °C Jean-Claude Bradley Open Melting Point Dataset 21408
      59-61 °C Alfa Aesar L16185
    • Experimental Boiling Point:

      194 °C / 12 mm (372.2732 °C / 760 mmHg)
      Alfa Aesar L16185
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B1242
      Soluble to 100 mM in water and to 100 mM in DMSO Tocris Bioscience 2687
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      60 °C TCI
      60 °C TCI P0046
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 140 mg kg-1, IPR-RAT LD50 62 mg kg-1, ORL-MUS LD50 88 mg kg-1, IVN-RBT LD50 69 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      25 Alfa Aesar L16185
      36-45 Alfa Aesar L16185
      6.1 Alfa Aesar L16185
      Danger Alfa Aesar L16185
      H301 Alfa Aesar L16185
      P264-P270-P301+P310-P321-P405-P501a Alfa Aesar L16185
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar L16185
    • Target Organs:

      GABAR antagonist TargetMol T1413
    • Compound Source:

      synthetic Microsource
      [02300347]
    • Bio Activity:

      CNS stimulant Tocris Bioscience 2687
      CNS stimulant that induces kindling in vivo. Causes alterations in excitatory and inhibitory neurotransmitter systems. Tocris Bioscience 2687
      GABA Receptor MedChem Express HY-B1242
      GABAA and A-rho Receptors Tocris Bioscience 2687
      GABAR TargetMol T1413
      Ion Channels Tocris Bioscience 2687
      Ligand-gated Ion Channels Tocris Bioscience 2687
      Membrane Tranporter/Ion Channel MedChem Express HY-B1242
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-B1242
      Neuroscience TargetMol T1413
      Pentylenetetrazol is a GABA(A) receptor antagonist, kindles model of epilepsy. MedChem Express
      Pentylenetetrazol is a GABA(A) receptor antagonist, kindles model of epilepsy.; Target: GABA(A) receptor; Pentylenetetrazol is a drug used as a circulatory and respiratory stimulant. MedChem Express HY-B1242
      Pentylenetetrazol is a GABA(A) receptor antagonist, kindles model of epilepsy.;Target: GABA(A) receptorPentylenetetrazol is a drug used as a circulatory and respiratory stimulant. High doses cause convulsions. MedChem Express HY-B1242
  • Gas Chromatography
    • Retention Index (Kovats):

      1615 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 54955; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      1570 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 54955; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30.) NIST Spectra nist ri
      1600 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 54955; 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
      2683 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 200 C; CAS no: 54955; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 200 C; CAS no: 54955; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1600 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 54955; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1552 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 54955; 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
      1556.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 54955; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri
      1559.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 54955; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri
      1578.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 17 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 100 C; End T: 300 C; End time: 4 min; CAS no: 54955; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lho, D.-S.; Shin, H.-S.; Kang, B.-K.; Park, J., Systematic analysis of stimulants and narcotic analgesics by gas chromatography with nitrogen specific detection and mass spectrometry, J. Anal. Toxicol., 14, 1990, 73-76.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.0±19.3 °C
Index of Refraction: 1.719
Molar Refractivity: 38.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.31
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.32
Polar Surface Area: 44 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 96.8±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) = 0.87
 Log Kow (Exper. database match) = 0.14
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 66.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0285 (Modified Grain method)
 MP (exp database): 59.5 deg C
 Subcooled liquid VP: 0.0597 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): 3169
 log Kow used: 0.14 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0022e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.48E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.635E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.14 (exp database)
 Log Kaw used: -3.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7364
 Biowin2 (Non-Linear Model) : 0.8353
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8190 (weeks )
 Biowin4 (Primary Survey Model) : 3.5799 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3243
 Biowin6 (MITI Non-Linear Model): 0.3449
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2342
 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): 7.96 Pa (0.0597 mm Hg)
 Log Koa (Koawin est ): 3.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.77E-007 
 Octanol/air (Koa) model: 5.6E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.36E-005 
 Mackay model : 3.01E-005 
 Octanol/air (Koa) model: 4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7853 E-12 cm3/molecule-sec
 Half-Life = 1.576 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.916 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.19E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1837
 Log Koc: 3.264 

 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: 0.14 (expkow database)

 Volatilization from Water:
 Henry LC: 1.48E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 47.7 hours (1.988 days)
 Half-Life from Model Lake : 618.9 hours (25.79 days)

 Removal In Wastewater Treatment:
 Total removal: 2.66 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.82 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.35 37.8 1000 
 Water 46.7 360 1000 
 Soil 48.9 720 1000 
 Sediment 0.0866 3.24e+003 0 
 Persistence Time: 326 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member