ChemSpider 2D Image | 3,3'-(4H-1,2,4-Triazol-4-ylimino)dipropanenitrile | C8H10N6

3,3'-(4H-1,2,4-Triazol-4-ylimino)dipropanenitrile

  • Molecular FormulaC8H10N6
  • Average mass190.205 Da
  • Monoisotopic mass190.096695 Da
  • ChemSpider ID1465402

More details:

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

3,3'-(4H-1,2,4-Triazol-4-ylimino)dipropanenitrile [ACD/IUPAC Name]
3,3'-(4H-1,2,4-Triazol-4-ylimino)dipropanenitrile [French] [ACD/IUPAC Name]
3,3'-(4H-1,2,4-Triazol-4-ylimino)dipropannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3,3'-(4H-1,2,4-triazol-4-ylimino)bis- [ACD/Index Name]
3-[(2-Cyano-ethyl)-[1,2,4]triazol-4-yl-amino]-propionitrile
3-[2-cyanoethyl(1,2,4-triazol-4-yl)amino]propanenitrile
6111-71-3 [RN]

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

ZINC02279324 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 459.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.9±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 54.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -1.79
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.81
    ACD/LogD (pH 7.4): -0.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.89
    Polar Surface Area: 82 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 157.4±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) =  -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-006  (Modified Grain method)
    Subcooled liquid VP: 6.81E-005 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):  5.7e+005
       log Kow used: -1.56 (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 :   3.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.56  (KowWin est)
  Log Kaw used:  -12.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2710
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5037
   Biowin6 (MITI Non-Linear Model):   0.3684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7492
 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):  0.00908 Pa (6.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.0546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6212 E-12 cm3/molecule-sec
      Half-Life =     4.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2048
      Log Koc:  3.311 

 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: -1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.665E+011  hours   (1.11E+010 days)
    Half-Life from Model Lake : 2.907E+012  hours   (1.211E+011 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       4.31e-008       97.9         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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