ChemSpider 2D Image | [(Z)-{6-[(Z)-Phenyl-ONN-azoxy]hexyl}-NNO-azoxy]benzene | C18H22N4O2

[(Z)-{6-[(Z)-Phenyl-ONN-azoxy]hexyl}-NNO-azoxy]benzene

  • Molecular FormulaC18H22N4O2
  • Average mass326.393 Da
  • Monoisotopic mass326.174286 Da
  • ChemSpider ID169198

  • Double-bond stereo - Double-bond stereo

More details:

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

[(Z)-{6-[(Z)-Phenyl-ONN-azoxy]hexyl}-NNO-azoxy]benzene [ACD/IUPAC Name]
[(Z)-{6-[(Z)-Phényl-ONN-azoxy]hexyl}-NNO-azoxy]benzène [French] [ACD/IUPAC Name]
[(Z)-{6-[(Z)-Phenyl-ONN-azoxy]hexyl}-NNO-azoxy]benzol [German] [ACD/IUPAC Name]
1,1'-(1,6-hexanediyl)bis(2-phenyldiazene)-2,2'-dioxide
Azane, 1,1'-[1,6-hexanediyldi(Z)azanylidyne]bis[1-oxido-1-phenyl-, (Z,Z)- [ACD/Index Name]
1,1-Hbpd
114311-19-2 [RN]
2,11-DIPHENYL-1,12-DIOXA-2,3,10,11-TETRAAZADODECA-1,11-DIENE-2,11-DIIUM-3,10-DIIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 254.3±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.05
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: 82 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 290.9±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) =  -2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  797.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-024  (Modified Grain method)
    Subcooled liquid VP: 8.09E-021 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):  9.768e+005
       log Kow used: -2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.990E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.93  (KowWin est)
  Log Kaw used:  -19.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1045
   Biowin6 (MITI Non-Linear Model):   0.0511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0364
 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):  1.08E-018 Pa (8.09E-021 mm Hg)
  Log Koa (Koawin est  ): 16.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+012 
       Octanol/air (Koa) model:  3.39E+003 
   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 =   8.7836 E-12 cm3/molecule-sec
      Half-Life =     1.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.613 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    :  6.711E+004
      Log Koc:  4.827 

 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: -2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.101E+017  hours   (2.125E+016 days)
    Half-Life from Model Lake : 5.565E+018  hours   (2.319E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.632           29.2         1000       
   Water     48.9            900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  0.0938          8.1e+003     0          
     Persistence Time: 786 hr

Click to predict properties on the Chemicalize site


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