ChemSpider 2D Image | 4-Anilinoazobenzene | C18H15N3

4-Anilinoazobenzene

  • Molecular FormulaC18H15N3
  • Average mass273.332 Da
  • Monoisotopic mass273.126587 Da
  • ChemSpider ID7294

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Anilinoazobenzene
4-(Phenylazo)diphenylamine
Benzenamine, N-phenyl-4- (phenylazo)-
Benzenamine, N-phenyl-4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
JK0185000
N-Phenyl-4-(phenyldiazenyl)aniline [ACD/IUPAC Name]
N-Phenyl-4-[(E)-phenyldiazenyl]anilin [German] [ACD/IUPAC Name]
N-Phenyl-4-[(E)-phenyldiazenyl]aniline [ACD/IUPAC Name]
N-Phényl-4-[(E)-phényldiazényl]aniline [French] [ACD/IUPAC Name]
N-Phenyl-4-phenylazoaniline
More...

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

749359 [Beilstein] [DBID]
MFCD00003023 [DBID] [MDL number]
229164_SIAL [DBID]
78164_FLUKA [DBID]
AI3-15296 [DBID]
BRN 0749359 [DBID]
NCIOpen2_004096 [DBID]
NSC 74774 [DBID]
NSC74774 [DBID]
ZINC03861634 [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: 451.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.0±24.0 °C
Index of Refraction: 1.610
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4042.38
ACD/KOC (pH 5.5): 13280.80
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4042.38
ACD/KOC (pH 7.4): 13280.82
Polar Surface Area: 37 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 251.0±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    MP  (exp database):  89-91 deg C
    Subcooled liquid VP: 5.77E-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):  0.1553
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -6.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3980
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2038  (months      )
   Biowin4 (Primary Survey Model) :   3.3020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1896
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3414
 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):  0.000769 Pa (5.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0039 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.229E+004
      Log Koc:  4.348 

 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: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.373E+005  hours   (1.405E+004 days)
    Half-Life from Model Lake :  3.68E+006  hours   (1.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.00683         1.28         1000       
   Water     4.93            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  35.4            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

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