ChemSpider 2D Image | N-Methyl-N-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)acetamide | C18H20N2O3

N-Methyl-N-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)acetamide

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID2068072

More details:

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

Acetamide, N-methyl-N-[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]- [ACD/Index Name]
N-Methyl-N-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)acetamid [German] [ACD/IUPAC Name]
N-Methyl-N-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)acetamide [ACD/IUPAC Name]
N-Méthyl-N-(4-{[2-(4-méthylphénoxy)acétyl]amino}phényl)acétamide [French] [ACD/IUPAC Name]
324046-65-3 [RN]
AC1MDEX7
acetamide, N-[4-(acetylmethylamino)phenyl]-2-(4-methylphenoxy)-
AGN-PC-0KL4UF
ARONIS022961
MFCD01182991
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11787705 [DBID]
ZINC04037005 [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: 547.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.0±27.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.45
    ACD/KOC (pH 5.5): 456.49
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.45
    ACD/KOC (pH 7.4): 456.52
    Polar Surface Area: 59 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 258.8±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-008 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):  110.7
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.611E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -9.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2057
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8165  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3888
   Biowin6 (MITI Non-Linear Model):   0.1596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3900
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 11.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9248 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1907
      Log Koc:  3.280 

 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 = 1.078 (BCF = 11.98)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+008  hours   (5.556E+006 days)
    Half-Life from Model Lake : 1.455E+009  hours   (6.061E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00394         6.77         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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