ChemSpider 2D Image | N-(4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}phenyl)-N-methylacetamide | C17H20N4O

N-(4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}phenyl)-N-methylacetamide

  • Molecular FormulaC17H20N4O
  • Average mass296.367 Da
  • Monoisotopic mass296.163696 Da
  • ChemSpider ID33631
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetamide, N-[4-[(E)-2-[4-(dimethylamino)phenyl]diazenyl]phenyl]-N-methyl- [ACD/Index Name]
N-(4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}phenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
N-(4-{(E)-[4-(Dimethylamino)phenyl]diazenyl}phenyl)-N-methylacetamide [ACD/IUPAC Name]
N-(4-{(E)-[4-(Diméthylamino)phényl]diazényl}phényl)-N-méthylacétamide [French] [ACD/IUPAC Name]
33804-48-7 [RN]
4-((p-(Dimethylamino)phenyl)azo)-N-methylacetanilide
4,4'-Diamino-N'-acetyl-N,N,N'-trimethylazobenzene
Acetamide, N-(4-((4-(dimethylamino)phenyl)azo)phenyl)-N-methyl-
Acetanilide, 4-((p-(dimethylamino)phenyl)azo)-N-methyl-
Azobenzene, 4-(N-acetyl-N-methyl)amino-4'-(N',N'-dimethylamino)-
More...

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

BRN 1843905 [DBID]
CCRIS 2253 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 467.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.7±24.6 °C
Index of Refraction: 1.570
Molar Refractivity: 89.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 337.08
ACD/KOC (pH 5.5): 2239.80
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 339.10
ACD/KOC (pH 7.4): 2253.22
Polar Surface Area: 48 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 274.1±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  8.439
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3695
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9349  (months      )
   Biowin4 (Primary Survey Model) :   3.2848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1063
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8884
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6644 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1591
      Log Koc:  3.202 

 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: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.836E+008  hours   (7.65E+006 days)
    Half-Life from Model Lake : 2.003E+009  hours   (8.345E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       4.1e-005        1.66         1000       
   Water     9.87            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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