ChemSpider 2D Image | 1-ETHYL-1,2,4-TRIAZOLE | C4H7N3

1-ETHYL-1,2,4-TRIAZOLE

  • Molecular FormulaC4H7N3
  • Average mass97.118 Da
  • Monoisotopic mass97.063995 Da
  • ChemSpider ID452971

More details:

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

16778-70-4 [RN]
1-ETHYL-1,2,4-TRIAZOLE
1-Ethyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-Ethyl-1H-1,2,4-triazole [ACD/IUPAC Name]
1-Éthyl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-ethyl- [ACD/Index Name]
"1-ETHYL-1,2,4-TRIAZOLE"|"1-ETHYL-1H-1,2,4-TRIAZOLE"
[16778-70-4] [RN]
1-ethyl-[1,2,4]TRIAZOLE
1-Ethyl-1H-[1,2,4]triazole
More...

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

CCRIS 4693 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      900 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 110 C; CAS no: 16778704; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 321-324.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 188.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 67.6±22.6 °C
Index of Refraction: 1.562
Molar Refractivity: 28.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.20
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.38
Polar Surface Area: 31 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 87.3±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39  (Modified Grain method)
    Subcooled liquid VP: 3.45 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):  6.917e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.932e+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 :   4.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.263E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -2.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.8361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4895
   Biowin6 (MITI Non-Linear Model):   0.6014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5916
 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):  460 Pa (3.45 mm Hg)
  Log Koa (Koawin est  ): 3.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-009 
       Octanol/air (Koa) model:  2.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-007 
       Mackay model           :  5.22E-007 
       Octanol/air (Koa) model:  2.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2013 E-12 cm3/molecule-sec
      Half-Life =     8.904 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.33  hours
    Half-Life from Model Lake :        239  hours   (9.957 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.3            214          1000       
   Water     44.5            360          1000       
   Soil      44.1            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 310 hr

Click to predict properties on the Chemicalize site


Advertisement