ChemSpider 2D Image | N3-[(4-tert-butylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine | C13H18N6

N3-[(4-tert-butylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID7859976
  • Double-bond stereo - Double-bond stereo


More details:






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

3-{(2E)-2-[4-(2-Methyl-2-propanyl)benzyliden]hydrazino}-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-{(2E)-2-[4-(2-Methyl-2-propanyl)benzylidene]hydrazino}-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-{(2E)-2-[4-(2-Méthyl-2-propanyl)benzylidène]hydrazino}-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(1,1-dimethylethyl)-, 2-(4-amino-4H-1,2,4-triazol-3-yl)hydrazone [ACD/Index Name]
N3-[(4-tert-butylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
4-tert-butylbenzaldehyde (4-amino-4H-1,2,4-triazol-3-yl)hydrazone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 438.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.8±26.8 °C
Index of Refraction: 1.622
Molar Refractivity: 75.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.75
ACD/KOC (pH 5.5): 333.42
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.41
ACD/KOC (pH 7.4): 342.60
Polar Surface Area: 81 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 214.1±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-007  (Modified Grain method)
    Subcooled liquid VP: 8.45E-006 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):  1257
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4225.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.112E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4406
   Biowin2 (Non-Linear Model)     :   0.0845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1809
 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):  0.00113 Pa (8.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0877 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1792 E-12 cm3/molecule-sec
      Half-Life =     1.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.107E+004
      Log Koc:  4.613 

 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 = 0.407 (BCF = 2.556)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+009  hours   (9.587E+007 days)
    Half-Life from Model Lake :  2.51E+010  hours   (1.046E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.36e-006       25.2         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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