ChemSpider 2D Image | 4-{(E)-[(4,6-Dianilino-1,3,5-triazin-2-yl)hydrazono]methyl}benzonitrile | C23H18N8

4-{(E)-[(4,6-Dianilino-1,3,5-triazin-2-yl)hydrazono]methyl}benzonitrile

  • Molecular FormulaC23H18N8
  • Average mass406.443 Da
  • Monoisotopic mass406.165436 Da
  • ChemSpider ID7923591

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(4,6-Dianilino-1,3,5-triazin-2-yl)hydrazono]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{(E)-[(4,6-Dianilino-1,3,5-triazin-2-yl)hydrazono]methyl}benzonitrile [ACD/IUPAC Name]
4-{(E)-[(4,6-Dianilino-1,3,5-triazin-2-yl)hydrazono]méthyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(E)-[2-[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]- [ACD/Index Name]
4-((1E)-2-{[4,6-bis(phenylamino)(1,3,5-triazin-2-yl)]amino}-2-azavinyl)benzenecarbonitrile
4-[(E)-[(4,6-DIANILINO-1,3,5-TRIAZIN-2-YL)HYDRAZINYLIDENE]METHYL]BENZONITRILE
4-[(E)-{2-[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]benzonitrile

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.1±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.4±32.1 °C
Index of Refraction: 1.690
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 399.90
ACD/KOC (pH 5.5): 2166.20
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 519.35
ACD/KOC (pH 7.4): 2813.21
Polar Surface Area: 111 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 318.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-013  (Modified Grain method)
    Subcooled liquid VP: 9.65E-011 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):  0.1065
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6593
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5187
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6644
 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):  1.29E-008 Pa (9.65E-011 mm Hg)
  Log Koa (Koawin est  ): 19.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  233 
       Octanol/air (Koa) model:  3.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.139E+006
      Log Koc:  6.497 

 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 = 2.725 (BCF = 530.9)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.836E+012  hours   (4.098E+011 days)
    Half-Life from Model Lake : 1.073E+014  hours   (4.471E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       2.89e-006       1.27         1000       
   Water     3.13            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

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