ChemSpider 2D Image | 1,2,4-Triazole | C2H3N3

1,2,4-Triazole

  • Molecular FormulaC2H3N3
  • Average mass69.065 Da
  • Monoisotopic mass69.032700 Da
  • ChemSpider ID8900

More details:



Featured data source



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

1,2,4-Triazole [Wiki]
1H-1,2,4-Triazol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,4-Triazole [French] [ACD/Index Name] [ACD/IUPAC Name]
206-022-9 [EINECS]
288-88-0 [RN]
4H-1,2,4-Triazole [French] [ACD/Index Name] [ACD/IUPAC Name]
PYRRODIAZOLE
T5MN DNJ [WLN]
More...

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

AG-670/31543046 [DBID]
AI3-51031 [DBID]
AIDS023082 [DBID]
AIDS-023082 [DBID]
CGA-71019 [DBID]
CHEBI:35548 [DBID]
CHEBI:35550 [DBID]
MET1075A_SUPELCO [DBID]
MFCD00005228 [DBID]
NSC 83128 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36-63 Alfa Aesar A11597
      36/37 Alfa Aesar A11597
      GHS07; GHS08 Biosynth T-6200
      H302; H319; H361 Biosynth T-6200
      H361d-H302-H319 Alfa Aesar A11597
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar A11597
      Harmful/Irritant/Teratogenic SynQuest 3H31-1-Z7, 60444
      P280; P305+P351+P338 Biosynth T-6200
      P280-P281-P305+P351+P338-P301+P312-P405-P501a Alfa Aesar A11597
      R21/22,R36/37/38,R60,R61 SynQuest 3H31-1-Z7
      R21/22,R36/37/38,R60,R61,R63 SynQuest 3H31-1-Z7
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 3H31-1-Z7
      Warning Alfa Aesar A11597
      Warning Biosynth T-6200
      WARNING: Causes reproductive effects, irritates skin & eyes. Alfa Aesar A11597
  • Gas Chromatography
    • Retention Index (Kovats):

      869 (estimated with error: 83) NIST Spectra mainlib_230199, replib_238
      1116 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 288880; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Zhuravleva, I.L., Gas chromatographic indicator of the ability of five- and six-membered heterocyclic nitrogen-containing compounds for self-association in pure liquids, Russ. Chem. Bull. (Engl. Transl.), 48(4), 1999, 726-729., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 288880; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 260.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 139.1±11.7 °C
Index of Refraction: 1.535
Molar Refractivity: 16.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.48
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.52
Polar Surface Area: 42 Å2
Polarizability: 6.7±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 54.2±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) =  -0.76
    Log Kow (Exper. database match) =  -0.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.603  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  270-280 @ 1.2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.244e+005
       log Kow used: -0.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.914e+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 :   1.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (exp database)
  Log Kaw used:  -4.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7147
   Biowin2 (Non-Linear Model)     :   0.8837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5231
   Biowin6 (MITI Non-Linear Model):   0.6840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  73.2 Pa (0.549 mm Hg)
  Log Koa (Koawin est  ): 3.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-008 
       Octanol/air (Koa) model:  1.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-006 
       Mackay model           :  3.28E-006 
       Octanol/air (Koa) model:  8.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1000 E-12 cm3/molecule-sec
      Half-Life =   106.960 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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: -0.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      318.9  hours   (13.29 days)
    Half-Life from Model Lake :       3548  hours   (147.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.45            2.57e+003    1000       
   Water     43.8            360          1000       
   Soil      48.6            720          1000       
   Sediment  0.0804          3.24e+003    0          
     Persistence Time: 398 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form