ChemSpider 2D Image | N-(4-Anilinophenyl)-2-(3-methylphenoxy)acetamide | C21H20N2O2

N-(4-Anilinophenyl)-2-(3-methylphenoxy)acetamide

  • Molecular FormulaC21H20N2O2
  • Average mass332.396 Da
  • Monoisotopic mass332.152466 Da
  • ChemSpider ID587715

More details:

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

Acetamide, 2-(3-methylphenoxy)-N-[4-(phenylamino)phenyl]- [ACD/Index Name]
N-(4-Anilinophenyl)-2-(3-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(4-Anilinophenyl)-2-(3-methylphenoxy)acetamide [ACD/IUPAC Name]
N-(4-Anilinophényl)-2-(3-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
2-(3-methylphenoxy)-N-[4-(phenylamino)phenyl]acetamide
349474-05-1 [RN]
6080-41-7 [RN]
MFCD02011595
N-(4-(PHENYLAMINO)PHENYL)-2-(3-METHYLPHENOXY)ACETAMIDE
N-(4-Phenylamino-phenyl)-2-m-tolyloxy-acetamide

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

BIM-0044734.P001 [DBID]
CBMicro_044710 [DBID]
ZINC00037561 [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: 579.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.5±27.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 696.43
    ACD/KOC (pH 5.5): 3771.55
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 696.51
    ACD/KOC (pH 7.4): 3771.97
    Polar Surface Area: 50 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 273.2±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-011  (Modified Grain method)
    Subcooled liquid VP: 8.74E-009 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):  0.8055
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -11.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1645  (months      )
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0851
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1998
 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):  1.17E-006 Pa (8.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  6.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4091 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.447E+004
      Log Koc:  4.872 

 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 = 2.899 (BCF = 792.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+010  hours   (1.093E+009 days)
    Half-Life from Model Lake : 2.861E+011  hours   (1.192E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       2.59e-005       1.26         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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