ChemSpider 2D Image | 4,4'-(4H-1,2,4-Triazol-4-ylimino)dibenzonitrile | C16H10N6

4,4'-(4H-1,2,4-Triazol-4-ylimino)dibenzonitrile

  • Molecular FormulaC16H10N6
  • Average mass286.291 Da
  • Monoisotopic mass286.096680 Da
  • ChemSpider ID8668824

More details:

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

4,4'-(4H-1,2,4-Triazol-4-ylimino)dibenzonitril [German] [ACD/IUPAC Name]
4,4'-(4H-1,2,4-Triazol-4-ylimino)dibenzonitrile [ACD/IUPAC Name]
4,4'-(4H-1,2,4-Triazol-4-ylimino)dibenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4,4'-(4H-1,2,4-triazol-4-ylimino)bis- [ACD/Index Name]
4-[(4-cyanophenyl)(1,2,4-triazol-4-yl)amino]benzonitrile
4-[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]benzonitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.5±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.64
ACD/KOC (pH 5.5): 237.57
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.64
ACD/KOC (pH 7.4): 237.62
Polar Surface Area: 82 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 229.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-009  (Modified Grain method)
    Subcooled liquid VP: 2.58E-007 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):  59.21
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2252
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0859
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  3.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4848 E-12 cm3/molecule-sec
      Half-Life =     2.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.476E+004
      Log Koc:  4.874 

 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 = 1.222 (BCF = 16.65)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+009  hours   (7.505E+007 days)
    Half-Life from Model Lake : 1.965E+010  hours   (8.187E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       2.48e-005       57.2         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement