ChemSpider 2D Image | N-[(E)-(3-methylphenyl)methylidene]-4-[(E)-phenyldiazenyl]aniline | C20H17N3

N-[(E)-(3-methylphenyl)methylidene]-4-[(E)-phenyldiazenyl]aniline

  • Molecular FormulaC20H17N3
  • Average mass299.369 Da
  • Monoisotopic mass299.142242 Da
  • ChemSpider ID3603418

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3-Methylphenyl)-N-{4-[(E)-phenyldiazenyl]phenyl}methanimin [German] [ACD/IUPAC Name]
(E)-1-(3-Methylphenyl)-N-{4-[(E)-phenyldiazenyl]phenyl}methanimine [ACD/IUPAC Name]
(E)-1-(3-Méthylphényl)-N-{4-[(E)-phényldiazényl]phényl}méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(3-methylphenyl)methylene]-4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
N-[(E)-(3-methylphenyl)methylidene]-4-[(E)-phenyldiazenyl]aniline
(1E)-1-(3-METHYLPHENYL)-N-{4-[(E)-2-PHENYLDIAZEN-1-YL]PHENYL}METHANIMINE
(3-Methyl-benzylidene)-(4-phenylazo-phenyl)-amine
(3-methylbenzylidene)[4-(phenyldiazenyl)phenyl]amine
(E)-N-(3-methylbenzylidene)-4-((E)-phenyldiazenyl)aniline
[(1E)-(3-methylphenyl)methylene]{4-[(E)-phenyldiazenyl]phenyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05418223 [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: 485.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 240.2±27.6 °C
    Index of Refraction: 1.596
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4742.65
    ACD/KOC (pH 5.5): 14886.36
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4746.44
    ACD/KOC (pH 7.4): 14898.27
    Polar Surface Area: 37 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 282.3±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.04472
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -4.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5459
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1844  (months      )
   Biowin4 (Primary Survey Model) :   3.2994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5250
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 10.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.546 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4116 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.984E+005
      Log Koc:  5.600 

 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: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3424  hours   (142.7 days)
    Half-Life from Model Lake :  3.75E+004  hours   (1562 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.127           16.7         1000       
   Water     3.29            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  53.6            1.3e+004     0          
     Persistence Time: 3.89e+003 hr

    Click to predict properties on the Chemicalize site


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