ChemSpider 2D Image | N,N'-Bis[(E)-phenylmethylene]-1H-1,2,4-triazole-3,5-diamine | C16H13N5

N,N'-Bis[(E)-phenylmethylene]-1H-1,2,4-triazole-3,5-diamine

  • Molecular FormulaC16H13N5
  • Average mass275.308 Da
  • Monoisotopic mass275.117096 Da
  • ChemSpider ID7870801

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1H-1,2,4-Triazol-3,5-diylbis(1-phenylmethanimin) [German] [ACD/IUPAC Name]
(E,E)-N,N'-1H-1,2,4-Triazole-3,5-diylbis(1-phenylmethanimine) [ACD/IUPAC Name]
(E,E)-N,N'-1H-1,2,4-Triazole-3,5-diylbis(1-phénylméthanimine) [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3,5-diamine, N3,N5-bis[(1E)-phenylmethylene]- [ACD/Index Name]
N,N'-Bis[(E)-phenylmethylene]-1H-1,2,4-triazole-3,5-diamine
1H-1,2,4-TRIAZOLE-3,5-DIAMINE, N,N'-BIS(PHENYLMETHYLENE)-
3,5-bis((1E)-2-phenyl-1-azavinyl)-1H-1,2,4-triazole
N*3*,N*5*-Dibenzylidene-1H-[1,2,4]triazole-3,5-diamine
N,N'-bis[(E)-phenylmethylidene]-1H-1,2,4-triazole-3,5-diamine

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

A0550/0025386 [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: 514.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±25.4 °C
Index of Refraction: 1.657
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 135.88
ACD/KOC (pH 5.5): 1154.15
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.84
ACD/KOC (pH 7.4): 1213.22
Polar Surface Area: 66 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 228.2±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-009  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  657.7
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.004E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -7.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8727
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0442
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3843
 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):  4.31E-005 Pa (3.23E-007 mm Hg)
  Log Koa (Koawin est  ): 9.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0697 
       Octanol/air (Koa) model:  0.000538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.0413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2319 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.421E+006
      Log Koc:  6.153 

 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 = 0.575 (BCF = 3.754)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.905E+006  hours   (7.937E+004 days)
    Half-Life from Model Lake : 2.078E+007  hours   (8.659E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0233          19.4         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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