ChemSpider 2D Image | 1H-1,2,4-Triazol-1-ylacetonitrile | C4H4N4

1H-1,2,4-Triazol-1-ylacetonitrile

  • Molecular FormulaC4H4N4
  • Average mass108.101 Da
  • Monoisotopic mass108.043594 Da
  • ChemSpider ID2045498

More details:

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

1H-1,2,4-Triazol-1-ylacetonitril [German] [ACD/IUPAC Name]
1H-1,2,4-Triazol-1-ylacetonitrile [ACD/IUPAC Name]
1H-1,2,4-Triazol-1-ylacétonitrile [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-1-acetonitrile [ACD/Index Name]
2-(1H-1,2,4-Triazol-1-yl)acetonitrile
81606-79-3 [RN]
[81606-79-3] [RN]
15028-16-7 [RN]
2-(1,2,4-Triazol-1-yl)acetonitrile
2-(1,2,4-triazolyl)ethanenitrile
More...

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

CCRIS 4693 [DBID]
ZINC02569385 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 312.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 143.0±28.4 °C
    Index of Refraction: 1.634
    Molar Refractivity: 30.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.38
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.21
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.21
    Polar Surface Area: 55 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 85.1±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.037  (Modified Grain method)
    Subcooled liquid VP: 0.0655 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):  6.253e+005
       log Kow used: -1.19 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.416E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -6.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0031
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5280
   Biowin6 (MITI Non-Linear Model):   0.5765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6712
 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):  8.73 Pa (0.0655 mm Hg)
  Log Koa (Koawin est  ): 5.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-007 
       Octanol/air (Koa) model:  2.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-005 
       Mackay model           :  2.75E-005 
       Octanol/air (Koa) model:  2.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2775 E-12 cm3/molecule-sec
      Half-Life =    38.550 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.14
      Log Koc:  1.992 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.509E+004  hours   (1879 days)
    Half-Life from Model Lake :  4.92E+005  hours   (2.05E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           925          1000       
   Water     39.2            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr

    Click to predict properties on the Chemicalize site


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