ChemSpider 2D Image | 4-(Dimethylamino)phenylazoxybenzene | C14H15N3O

4-(Dimethylamino)phenylazoxybenzene

  • Molecular FormulaC14H15N3O
  • Average mass241.288 Da
  • Monoisotopic mass241.121506 Da
  • ChemSpider ID508006

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(Dimethylamino)phenylazoxybenzene
Aniline, N,N-dimethyl-p-(phenyl-ONN-azoxy)-
Benzenamine, N,N-dimethyl-4-(phenyl-ONN-azoxy)-
Benzenamine, N,N-dimethyl-4-[(Z)-2-oxido-2-phenyldiazenyl]- [ACD/Index Name]
N,N-Dimethyl-4-[(Z)-phenyl-ONN-azoxy]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(Z)-phenyl-ONN-azoxy]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[(Z)-phényl-ONN-azoxy]aniline [French] [ACD/IUPAC Name]
1-[4-(dimethylamino)phenyl]-2-phenyldiazene 2-oxide
N,N-dimethyl-4-(phenyl-ONN-azoxy)aniline
N,N-Dimethyl-4-[oxido(phenyl)diazenyl]aniline

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

C04291 [DBID]
CHEBI:17467 [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: 406.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.5±29.3 °C
Index of Refraction: 1.573
Molar Refractivity: 73.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 44 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 222.8±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-011 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):  3.851e+004
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.189E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -15.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.2982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0280
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4763
 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):  2.25E-009 Pa (1.69E-011 mm Hg)
  Log Koa (Koawin est  ): 14.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+003 
       Octanol/air (Koa) model:  49.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.5013 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1505
      Log Koc:  3.178 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.735E+013  hours   (1.556E+012 days)
    Half-Life from Model Lake : 4.075E+014  hours   (1.698E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.69e-005       1.72         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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