ChemSpider 2D Image | 2-(2-Ethoxy-4-{[(4-methylphenyl)amino]methyl}phenoxy)-N-(2-methyl-2-propanyl)acetamide | C22H30N2O3

2-(2-Ethoxy-4-{[(4-methylphenyl)amino]methyl}phenoxy)-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC22H30N2O3
  • Average mass370.485 Da
  • Monoisotopic mass370.225647 Da
  • ChemSpider ID2627395

More details:

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

2-(2-Ethoxy-4-{[(4-methylphenyl)amino]methyl}phenoxy)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Ethoxy-4-{[(4-methylphenyl)amino]methyl}phenoxy)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-(2-Éthoxy-4-{[(4-méthylphényl)amino]méthyl}phénoxy)-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(1,1-dimethylethyl)-2-[2-ethoxy-4-[[(4-methylphenyl)amino]methyl]phenoxy]- [ACD/Index Name]
737794-86-4 [RN]
AC1MPAQK
AGN-PC-0KTFZV
AKOS001477777
MCULE-8364359071
MolPort-000-862-476
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41990097 [DBID]
ZINC03644687 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.6±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 451.41
    ACD/KOC (pH 5.5): 2719.18
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 478.56
    ACD/KOC (pH 7.4): 2882.75
    Polar Surface Area: 60 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 338.9±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1.665
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -12.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6821
   Biowin2 (Non-Linear Model)     :   0.8679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7881  (months      )
   Biowin4 (Primary Survey Model) :   3.3425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1807
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3012
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 16.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  6.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7841 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.939E+004
      Log Koc:  4.288 

 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 = 2.407 (BCF = 255.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+011  hours   (4.912E+009 days)
    Half-Life from Model Lake : 1.286E+012  hours   (5.358E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       5.72e-006       2.07         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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