ChemSpider 2D Image | bis(4-butoxyphenyl)diazene oxide | C20H26N2O3

bis(4-butoxyphenyl)diazene oxide

  • Molecular FormulaC20H26N2O3
  • Average mass342.432 Da
  • Monoisotopic mass342.194336 Da
  • ChemSpider ID78415

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Butoxy-4-[(Z)-(4-butoxyphenyl)-NNO-azoxy]benzene [ACD/IUPAC Name]
1-Butoxy-4-[(Z)-(4-butoxyphényl)-NNO-azoxy]benzène [French] [ACD/IUPAC Name]
1-Butoxy-4-[(Z)-(4-butoxyphenyl)-NNO-azoxy]benzol [German] [ACD/IUPAC Name]
Azane, (4-butoxyphenyl)[(4-butoxyphenyl)azanylidene]oxido-, (Z)- [ACD/Index Name]
bis(4-butoxyphenyl)diazene oxide
Diazene, bis(4-butoxyphenyl)-, 1-oxide
(Z)-BIS(4-BUTOXYPHENYL)DIAZEN-1-IUM-1-OLATE
1,2-Bis(4-butoxyphenyl)diazene 1-oxide
1,2-Bis(4-butoxyphenyl)diazene oxide
113787-54-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 485.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 247.6±31.5 °C
    Index of Refraction: 1.534
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.47
    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: 60 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 321.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-017  (Modified Grain method)
    Subcooled liquid VP: 4.46E-014 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):  31.47
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -14.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0647
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9206  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0446  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4346
   Biowin6 (MITI Non-Linear Model):   0.2866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6477
 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):  5.95E-012 Pa (4.46E-014 mm Hg)
  Log Koa (Koawin est  ): 17.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E+005 
       Octanol/air (Koa) model:  3.47E+004 
   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 =  37.8086 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.395 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    :  6.444E+004
      Log Koc:  4.809 

 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: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.691E+013  hours   (1.538E+012 days)
    Half-Life from Model Lake : 4.026E+014  hours   (1.678E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0194          6.79         1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.0971          3.24e+003    0          
     Persistence Time: 719 hr

    Click to predict properties on the Chemicalize site


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