ChemSpider 2D Image | (1E)-1-(4-Methylphenyl)-3-phenyl-1-triazene | C13H13N3

(1E)-1-(4-Methylphenyl)-3-phenyl-1-triazene

  • Molecular FormulaC13H13N3
  • Average mass211.262 Da
  • Monoisotopic mass211.110947 Da
  • ChemSpider ID226035

More details:

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

(1E)-1-(4-Methylphenyl)-3-phenyl-1-triazen [German] [ACD/IUPAC Name]
(1E)-1-(4-Methylphenyl)-3-phenyl-1-triazene [ACD/IUPAC Name]
(1E)-1-(4-Méthylphényl)-3-phényl-1-triazène [French] [ACD/IUPAC Name]
1-Triazene, 1-(4-methylphenyl)-3-phenyl-, (1E)- [ACD/Index Name]
1-triazene, 3-(4-methylphenyl)-1-phenyl-, (1E)-
(1E)-1-(4-methylphenyl)-3-phenyltriaz-1-ene
(1E)-3-(4-methylphenyl)-1-phenyltriaz-1-ene
(1Z)-3-(4-METHYLPHENYL)-1-PHENYLTRIAZ-1-ENE
1-(4-methylphenyl)-3-phenyl-1-triazene
1-triazene, 1-(4-methylphenyl)-3-phenyl-,(1e)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_004153 [DBID]
NSC86028 [DBID]
ZINC03895748 [DBID]
ZINC04705030 [DBID]
ZINC04737567 [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: 329.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 153.1±25.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 66.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 874.65
    ACD/KOC (pH 5.5): 4439.77
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 874.68
    ACD/KOC (pH 7.4): 4439.93
    Polar Surface Area: 37 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 40.1±7.0 dyne/cm
    Molar Volume: 198.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  5.133
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.503E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8297
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.1011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  0.00877 Pa (6.58E-005 mm Hg)
  Log Koa (Koawin est  ): 10.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000342 
       Octanol/air (Koa) model:  0.003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8111 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  975.4
      Log Koc:  2.989 

 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: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+004  hours   (523 days)
    Half-Life from Model Lake : 1.371E+005  hours   (5711 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.144           5.73         1000       
   Water     13.4            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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