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ChemSpider 2D Image | N-(tert-butyl)-2-{2-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy}acetamide | C22H30N2O4

N-(tert-butyl)-2-{2-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy}acetamide

  • Molecular FormulaC22H30N2O4
  • Average mass386.485 Da
  • Monoisotopic mass386.220551 Da
  • ChemSpider ID878046

More details:

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

2-(2-Ethoxy-4-{[(4-methoxyphenyl)amino]methyl}phenoxy)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Ethoxy-4-{[(4-methoxyphenyl)amino]methyl}phenoxy)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-(2-Éthoxy-4-{[(4-méthoxyphényl)amino]méthyl}phénoxy)-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1,1-dimethylethyl)-2-[2-ethoxy-4-[[(4-methoxyphenyl)amino]methyl]phenoxy]- [ACD/Index Name]
N-(tert-butyl)-2-{2-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy}acetamide
666209-20-7 [RN]
N-(tert-butyl)-2-(2-ethoxy-4-{[(4-methoxyphenyl)amino]methyl}phenoxy)acetamide
N-tert-butyl-2-(2-ethoxy-4-{[(4-methoxyphenyl)amino]methyl}phenoxy)acetamide
N-tert-butyl-2-[2-ethoxy-4-[(4-methoxyanilino)methyl]phenoxy]acetamide
N-tert-Butyl-2-{2-ethoxy-4-[(4-methoxy-phenylamino)-methyl]-phenoxy}-acetamide

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

ChemDiv3_006196 [DBID]
ZINC00679380 [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: 579.4±50.0 °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: 304.2±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 219.91
    ACD/KOC (pH 5.5): 1604.66
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.63
    ACD/KOC (pH 7.4): 1777.68
    Polar Surface Area: 69 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 346.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-011  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  3.323
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.295E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -13.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7694  (months      )
   Biowin4 (Primary Survey Model) :   3.4651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2873
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8310
 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):  6.64E-007 Pa (4.98E-009 mm Hg)
  Log Koa (Koawin est  ): 17.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52 
       Octanol/air (Koa) model:  4.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0846 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.746E+004
      Log Koc:  4.574 

 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 = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+012  hours   (9.367E+010 days)
    Half-Life from Model Lake : 2.452E+013  hours   (1.022E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       6.56e-007       2.35         1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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