ChemSpider 2D Image | 4-(4-Methoxyphenoxy)aniline | C13H13NO2

4-(4-Methoxyphenoxy)aniline

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID91627

More details:

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

250-644-3 [EINECS]
31465-36-8 [RN]
4-(4-Methoxyphenoxy)anilin [German] [ACD/IUPAC Name]
4-(4-Methoxyphenoxy)aniline [ACD/IUPAC Name]
4-(4-Méthoxyphénoxy)aniline [French] [ACD/IUPAC Name]
4-(4-Methoxyphenoxy)benzenamine
783227 [Beilstein]
Benzenamine, 4-(4-methoxyphenoxy)- [ACD/Index Name]
ZR DOR DO1 [WLN]
[31465-36-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/32490006 [DBID]
BIM-0006567.P001 [DBID]
CBMicro_006595 [DBID]
CCRIS 4693 [DBID]
NSC509660 [DBID]
ZINC00282311 [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: 359.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 188.1±31.0 °C
    Index of Refraction: 1.599
    Molar Refractivity: 63.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 20.05
    ACD/KOC (pH 5.5): 278.27
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.31
    ACD/KOC (pH 7.4): 351.33
    Polar Surface Area: 44 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 186.3±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  65.74
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-009  atm-m3/mole
   Group Method:   9.30E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3707
   Biowin6 (MITI Non-Linear Model):   0.2160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0713
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 10.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.00396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9801 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.8
      Log Koc:  2.694 

 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 = 1.774 (BCF = 59.45)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9238  hours   (384.9 days)
    Half-Life from Model Lake : 1.009E+005  hours   (4204 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0792          1.97         1000       
   Water     18.1            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.665           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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