ChemSpider 2D Image | 4-[(E)-(4-Butylphenyl)diazenyl]phenol | C16H18N2O

4-[(E)-(4-Butylphenyl)diazenyl]phenol

  • Molecular FormulaC16H18N2O
  • Average mass254.327 Da
  • Monoisotopic mass254.141907 Da
  • ChemSpider ID10483830

  • Double-bond stereo - Double-bond stereo

More details:

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

2496-21-1 [RN]
4-[(E)-(4-Butylphenyl)diazenyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-(4-Butylphenyl)diazenyl]phenol [ACD/IUPAC Name]
4-[(E)-(4-Butylphényl)diazényl]phénol [French] [ACD/IUPAC Name]
4-[2-(4-butylphenyl)diazen-1-yl]phenol
Phenol, 4-[(E)-2-(4-butylphenyl)diazenyl]- [ACD/Index Name]
[2496-21-1] [RN]
103939-81-7 [RN]
4-((E)-(4-butylphenyl)diazenyl)phenol
4-((E)-(4-butylphenyl)diazenyl)phenol (en)
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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: 424.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 275.5±16.0 °C
Index of Refraction: 1.566
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3098.09
ACD/KOC (pH 5.5): 10977.33
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3053.04
ACD/KOC (pH 7.4): 10817.71
Polar Surface Area: 45 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 239.0±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-007  (Modified Grain method)
    Subcooled liquid VP: 5.23E-006 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):  0.4693
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-009  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.244E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -6.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6635
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0831
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3137
 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):  0.000697 Pa (5.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0043 
       Octanol/air (Koa) model:  0.679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1448 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.369E+004
      Log Koc:  4.528 

 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: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.484E+005  hours   (6185 days)
    Half-Life from Model Lake :  1.62E+006  hours   (6.748E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0297          13.4         1000       
   Water     4.85            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  40.8            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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