ChemSpider 2D Image | PENTYLENETETRAZOL | C6H10N4

PENTYLENETETRAZOL

  • Molecular FormulaC6H10N4
  • Average mass138.170 Da
  • Monoisotopic mass138.090546 Da
  • ChemSpider ID5704

More details:



Featured data source



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

1,5-pentamethylene-1h-tetrazole
4-26-00-01713 [Beilstein]
54-95-5 [RN]
5H-Tetrazolo[1,5-a]azepine, 6,7,8,9-tetrahydro- [ACD/Index Name]
6,7,8,9-Tetrahydro-5H-tetraazolo[1,5-a]azepine
6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepin [German] [ACD/IUPAC Name]
6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine [ACD/IUPAC Name]
6,7,8,9-Tétrahydro-5H-tétrazolo[1,5-a]azépine [French] [ACD/IUPAC Name]
7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene
a,b-Cyclopentamethylenetetrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TT 87 [DBID]
AI3-23994 [DBID]
AIDS159832 [DBID]
AIDS-159832 [DBID]
BRN 0135492 [DBID]
C13692 [DBID]
D010433 [DBID]
DivK1c_006883 [DBID]
EU-0100940 [DBID]
KBio1_001827 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • 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      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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kg-1, IPR-RAT LD50 62 mg kg-1, ORL-MUS LD50 88 mg kg-1, IVN-RBT LD50 69 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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
    • Compound Source:

      synthetic Microsource [02300347]
  • 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




                    

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