ChemSpider 2D Image | 1,3-bis(4-methylphenyl)triazene | C14H15N3

1,3-bis(4-methylphenyl)triazene

  • Molecular FormulaC14H15N3
  • Average mass225.289 Da
  • Monoisotopic mass225.126602 Da
  • ChemSpider ID309267

More details:

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

(1E)-1,3-Bis(4-methylphenyl)-1-triazen [German] [ACD/IUPAC Name]
(1E)-1,3-Bis(4-methylphenyl)-1-triazene [ACD/IUPAC Name]
(1E)-1,3-Bis(4-méthylphényl)-1-triazène [French] [ACD/IUPAC Name]
(1E)-1,3-bis(4-methylphenyl)triaz-1-ene
1,3-bis(4-methylphenyl)triazene
1-Triazene, 1,3-bis(4-methylphenyl)-, (1E)- [ACD/Index Name]
(1E)-1,3-bis(4-methylphenyl)triaz-1-ene (en)
(Z)-1,3-di-p-tolyltriaz-1-ene
1, 3-Di-p-tolyltriazene
1,3-bis(4-methylphenyl)-1-triazene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_000084 [DBID]
NSC407736 [DBID]
ZINC03844581 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 344.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.2±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2079.67
    ACD/KOC (pH 5.5): 8252.80
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2079.94
    ACD/KOC (pH 7.4): 8253.85
    Polar Surface Area: 37 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 37.9±7.0 dyne/cm
    Molar Volume: 213.4±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-006  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  1.475
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -5.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7496
   Biowin2 (Non-Linear Model)     :   0.7239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1906
   Biowin6 (MITI Non-Linear Model):   0.0830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.00463 Pa (3.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000648 
       Octanol/air (Koa) model:  0.00966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5817 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1580
      Log Koc:  3.199 

 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 = 1.000 (BCF = 10)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+004  hours   (489.6 days)
    Half-Life from Model Lake : 1.283E+005  hours   (5346 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.107           4.7          1000       
   Water     10.2            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  27.7            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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