ChemSpider 2D Image | 3-Methyl-N-{4-[(E)-phenyldiazenyl]phenyl}aniline | C19H17N3

3-Methyl-N-{4-[(E)-phenyldiazenyl]phenyl}aniline

  • Molecular FormulaC19H17N3
  • Average mass287.358 Da
  • Monoisotopic mass287.142242 Da
  • ChemSpider ID15874830

  • Double-bond stereo - Double-bond stereo

More details:

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

114044-12-1 [RN]
3-methyl-N-{4-[(1E)-2-phenyldiazen-1-yl]phenyl}aniline
3-Methyl-N-{4-[(E)-phenyldiazenyl]phenyl}anilin [German] [ACD/IUPAC Name]
3-Methyl-N-{4-[(E)-phenyldiazenyl]phenyl}aniline [ACD/IUPAC Name]
3-Méthyl-N-{4-[(E)-phényldiazényl]phényl}aniline [French] [ACD/IUPAC Name]
Benzenamine, 3-methyl-N-[4-[(E)-2-phenyldiazenyl]phenyl]- [ACD/Index Name]
3-Methyl-N-(4-(phenyldiazenyl)phenyl)aniline
3-METHYL-N-[4-(2-PHENYLDIAZEN-1-YL)PHENYL]ANILINE
3-METHYL-N-{4-[(E)-2-PHENYLDIAZEN-1-YL]PHENYL}ANILINE
4-(3-METHYLPHENYLAMINO)-AZOBENZENE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 458.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.3±24.0 °C
Index of Refraction: 1.603
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 7027.16
ACD/KOC (pH 5.5): 19729.49
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 7027.17
ACD/KOC (pH 7.4): 19729.54
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 266.2±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.04399
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -6.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3179
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0760  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1980
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8359
 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):  0.000401 Pa (3.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.609E+004
      Log Koc:  4.557 

 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: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.141E+005  hours   (1.309E+004 days)
    Half-Life from Model Lake : 3.427E+006  hours   (1.428E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00654         1.28         1000       
   Water     2.76            1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  51.6            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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