ChemSpider 2D Image | (E)-1-(4-Butylphenyl)-2-[4-(octyloxy)phenyl]diazene | C24H34N2O

(E)-1-(4-Butylphenyl)-2-[4-(octyloxy)phenyl]diazene

  • Molecular FormulaC24H34N2O
  • Average mass366.540 Da
  • Monoisotopic mass366.267120 Da
  • ChemSpider ID2034461

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Butylphenyl)-2-[4-(octyloxy)phenyl]diazen [German] [ACD/IUPAC Name]
(E)-1-(4-Butylphenyl)-2-[4-(octyloxy)phenyl]diazene [ACD/IUPAC Name]
(E)-1-(4-Butylphényl)-2-[4-(octyloxy)phényl]diazène [French] [ACD/IUPAC Name]
Diazene, 1-(4-butylphenyl)-2-[4-(octyloxy)phenyl]-, (E)- [ACD/Index Name]
(E)-(4-BUTYLPHENYL)-(4-OCTOXYPHENYL)DIAZENE
(E)-1-(4-butylphenyl)-2-(4-(octyloxy)phenyl)diazene
(E)-1-(4-butylphenyl)-2-(4-(octyloxy)phenyl)diazene (en)
193698-14-5 [RN]
MFCD01846497

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 492.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 201.6±16.5 °C
    Index of Refraction: 1.525
    Molar Refractivity: 115.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 9.41
    ACD/LogD (pH 5.5): 8.97
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1802463.75
    ACD/LogD (pH 7.4): 8.97
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1802463.75
    Polar Surface Area: 34 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 35.1±7.0 dyne/cm
    Molar Volume: 376.0±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) =  9.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  1.043e-005
       log Kow used: 9.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7046e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-005  atm-m3/mole
   Group Method:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.659E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.65  (KowWin est)
  Log Kaw used:  -3.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7347
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2266
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4318
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3165 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.075E+006
      Log Koc:  6.031 

 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: 9.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.473  hours
    Half-Life from Model Lake :      209.3  hours   (8.722 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0859          7.94         1000       
   Water     1.83            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3.28e+003 hr

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