ChemSpider 2D Image | 2-(4-Aminophenoxy)-N-(4-chlorophenyl)acetamide | C14H13ClN2O2

2-(4-Aminophenoxy)-N-(4-chlorophenyl)acetamide

  • Molecular FormulaC14H13ClN2O2
  • Average mass276.718 Da
  • Monoisotopic mass276.066559 Da
  • ChemSpider ID16823304

More details:

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

2-(4-Aminophenoxy)-N-(4-chlorophenyl)acetamide [ACD/IUPAC Name]
2-(4-Aminophénoxy)-N-(4-chlorophényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Aminophenoxy)-N-(4-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
881607-14-3 [RN]
Acetamide, 2-(4-aminophenoxy)-N-(4-chlorophenyl)- [ACD/Index Name]
2-(4-Amino-phenoxy)-N-(4-chlorophenyl)acetamide
2-(4-Amino-phenoxy)-N-(4-chlorophenyl)-acetamide

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

MFCD06662308 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.0±27.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 33.63
    ACD/KOC (pH 5.5): 410.11
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.93
    ACD/KOC (pH 7.4): 487.01
    Polar Surface Area: 64 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 205.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  109.8
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5417
   Biowin2 (Non-Linear Model)     :   0.5241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1338  (months      )
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9713
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  44.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0134 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1767
      Log Koc:  3.247 

 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 = 1.268 (BCF = 18.54)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+010  hours   (8.198E+008 days)
    Half-Life from Model Lake : 2.146E+011  hours   (8.943E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.69e-006       2.54         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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