ChemSpider 2D Image | N-Ethyl-N-(2-(1-(2-methylpropoxy)ethoxy)ethyl)-4-(phenylazo)aniline | C22H31N3O2


  • Molecular FormulaC22H31N3O2
  • Average mass369.500 Da
  • Monoisotopic mass369.241638 Da
  • ChemSpider ID105606
  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenamine, N-ethyl-N-[2-[1-(2-methylpropoxy)ethoxy]ethyl]-4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
N-Ethyl-N-[2-(1-isobutoxyethoxy)ethyl]-4-[(E)-phenyldiazenyl]anilin [German] [ACD/IUPAC Name]
N-Ethyl-N-[2-(1-isobutoxyethoxy)ethyl]-4-[(E)-phenyldiazenyl]aniline [ACD/IUPAC Name]
N-Éthyl-N-[2-(1-isobutoxyéthoxy)éthyl]-4-[(E)-phényldiazényl]aniline [French] [ACD/IUPAC Name]
34432-92-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 488.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.5±25.9 °C
Index of Refraction: 1.530
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12310.38
ACD/KOC (pH 5.5): 29462.22
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12324.12
ACD/KOC (pH 7.4): 29495.10
Polar Surface Area: 46 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 359.3±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-008  (Modified Grain method)
    Subcooled liquid VP: 9.69E-007 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):  0.01163
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -7.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4421
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8321  (months      )
   Biowin4 (Primary Survey Model) :   2.9592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3430
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9400
 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):  0.000129 Pa (9.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  7.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5121 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  991.7
      Log Koc:  2.996 

 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: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+006  hours   (5.335E+004 days)
    Half-Life from Model Lake : 1.397E+007  hours   (5.82E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00383         2.03         1000       
   Water     2.35            1.44e+003    1000       
   Soil      47.4            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 5.02e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form