ChemSpider 2D Image | 4-(N,N-Diethylamino)-4'-nitroazobenzene | C16H18N4O2

4-(N,N-Diethylamino)-4'-nitroazobenzene

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID17178

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Diethylamino-4'-nitroazobenzene
3025-52-3 [RN]
4-(N,N-Diethylamino)-4'-nitroazobenzene
Benzenamine, N,N-diethyl-4-[(4-nitrophenyl)azo]-
Benzenamine, N,N-diethyl-4-[(E)-2-(4-nitrophenyl)diazenyl]- [ACD/Index Name]
MFCD00161230 [MDL number]
N,N-Diethyl-4-(4-nitrophenylazo)aniline
N,N-Diethyl-4-[(E)-(4-nitrophenyl)diazenyl]anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-[(E)-(4-nitrophenyl)diazenyl]aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-[(E)-(4-nitrophényl)diazényl]aniline [French] [ACD/IUPAC Name]
More...

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

CCRIS 7408 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 469.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±24.6 °C
Index of Refraction: 1.588
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4501.35
ACD/KOC (pH 5.5): 14311.63
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4536.30
ACD/KOC (pH 7.4): 14422.75
Polar Surface Area: 74 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 257.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-012 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):  15.64
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -16.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1579
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9825  (months      )
   Biowin4 (Primary Survey Model) :   3.0751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5471
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 19.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  1.04E+007 
   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 =  75.9486 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.690 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    :  1.678E+004
      Log Koc:  4.225 

 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: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.251E+015  hours   (9.38E+013 days)
    Half-Life from Model Lake : 2.456E+016  hours   (1.023E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       3.38e-006       3.38         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

Click to predict properties on the Chemicalize site


Advertisement