ChemSpider 2D Image | 1,2,4-triazoline | C2H5N3

1,2,4-triazoline

  • Molecular FormulaC2H5N3
  • Average mass71.081 Da
  • Monoisotopic mass71.048347 Da
  • ChemSpider ID167315

More details:

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

1,2,4-triazoline
1H-1,2,4-Triazole, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-1,2,4-triazole [ACD/IUPAC Name]
2,3-Dihydro-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-1,2,4-triazoline
4,5-dihydro-1,2,4-triazole
4,5-Dihydro-1H-1,2,4-triazole
4671-07-2 [RN]
δ-(2)-1,2,4-Triazoline

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

Density: 1.4±0.1 g/cm3
Boiling Point: 89.5±23.0 °C at 760 mmHg
Vapour Pressure: 58.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 7.9±22.6 °C
Index of Refraction: 1.664
Molar Refractivity: 18.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 49.5±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00404  (Modified Grain method)
    Subcooled liquid VP: 0.00996 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):  6.244e+005
       log Kow used: -0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.051E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -4.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0421  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7555
 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):  1.33 Pa (0.00996 mm Hg)
  Log Koa (Koawin est  ): 3.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  2.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.16E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  1.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1060 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.63
      Log Koc:  1.704 

 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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1027  hours   (42.8 days)
    Half-Life from Model Lake : 1.128E+004  hours   (469.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.266           1.79         1000       
   Water     48.3            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 338 hr

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