ChemSpider 2D Image | 4-(4-Pyridinyloxy)aniline | C11H10N2O

4-(4-Pyridinyloxy)aniline

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID9739360

More details:

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

102877-78-1 [RN]
4-(4-Aminophenoxy)pyridine
4-(4-Pyridinyloxy)anilin [German] [ACD/IUPAC Name]
4-(4-Pyridinyloxy)aniline [ACD/IUPAC Name]
4-(4-Pyridinyloxy)aniline [French] [ACD/IUPAC Name]
4-(Pyridin-4-yloxy)anilin
4-(pyridin-4-yloxy)aniline
Benzenamine, 4-(4-pyridinyloxy)- [ACD/Index Name]
[102877-78-1] [RN]
'102877-78?-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 346.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.2±22.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.60
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.34
    ACD/KOC (pH 7.4): 127.44
    Polar Surface Area: 48 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 155.5±3.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000392 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):  1123
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53820 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-011  atm-m3/mole
   Group Method:   1.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4025
   Biowin2 (Non-Linear Model)     :   0.2824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2279
   Biowin6 (MITI Non-Linear Model):   0.0951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6139
 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):  0.0523 Pa (0.000392 mm Hg)
  Log Koa (Koawin est  ): 10.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-005 
       Octanol/air (Koa) model:  0.00959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00207 
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5802 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  695.2
      Log Koc:  2.842 

 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 = 0.797 (BCF = 6.262)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.242E+006  hours   (2.601E+005 days)
    Half-Life from Model Lake : 6.809E+007  hours   (2.837E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00125         2.36         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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