ChemSpider 2D Image | N-Methyl-N-[4-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)phenyl]acetamide | C21H26N2O3

N-Methyl-N-[4-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)phenyl]acetamide

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID875195

More details:

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

Acetamide, N-[4-[[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]amino]phenyl]-N-methyl- [ACD/Index Name]
N-Methyl-N-[4-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)phenyl]acetamid [German] [ACD/IUPAC Name]
N-Methyl-N-[4-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)phenyl]acetamide [ACD/IUPAC Name]
N-Méthyl-N-[4-({2-[4-(2-méthyl-2-propanyl)phénoxy]acétyl}amino)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-TERT-BUTYLPHENOXY)-N-[4-(N-METHYLACETAMIDO)PHENYL]ACETAMIDE
2-[4-(tert-butyl)phenoxy]-N-[4-(N-methylacetylamino)phenyl]acetamide
494830-39-6 [RN]
AC1LK7T4
acetamide, N-[4-(acetylmethylamino)phenyl]-2-[4-(1,1-dimethylethyl)phenoxy]-
AGN-PC-0JZDI1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41104244 [DBID]
ZINC00674734 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 560.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.9±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.51
    ACD/KOC (pH 5.5): 1931.88
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.52
    ACD/KOC (pH 7.4): 1931.98
    Polar Surface Area: 59 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 309.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  4.261
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.269E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9471
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0372  (months      )
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2910
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5912
 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):  7.32E-007 Pa (5.49E-009 mm Hg)
  Log Koa (Koawin est  ): 12.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7274 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8401
      Log Koc:  3.924 

 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 = 2.127 (BCF = 134)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.056E+007  hours   (2.524E+006 days)
    Half-Life from Model Lake : 6.607E+008  hours   (2.753E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0179          6.8          1000       
   Water     9.43            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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