ChemSpider 2D Image | 2-[4-(2-Methyl-2-propanyl)phenoxy]-N-[2-(4-morpholinyl)ethyl]acetamide | C18H28N2O3

2-[4-(2-Methyl-2-propanyl)phenoxy]-N-[2-(4-morpholinyl)ethyl]acetamide

  • Molecular FormulaC18H28N2O3
  • Average mass320.427 Da
  • Monoisotopic mass320.209991 Da
  • ChemSpider ID845359

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

2-[4-(2-Methyl-2-propanyl)phenoxy]-N-[2-(4-morpholinyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenoxy]-N-[2-(4-morpholinyl)ethyl]acetamide [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phénoxy]-N-[2-(4-morpholinyl)éthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
2-(4-tert-butylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
2-(4-tert-Butyl-phenoxy)-N-(2-morpholin-4-yl-ethyl)-acetamide
2-(4-tert-butylphenoxy)-N-[2-(4-morpholinyl)ethyl]acetamide
2-(4-tert-butylphenoxy)-N-[2-(morpholin-4-yl)ethyl]acetamide
860607-55-2 [RN]
AC1LJKBG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/40948987 [DBID]
BAS 06711114 [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: 511.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±30.1 °C
    Index of Refraction: 1.515
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 5.72
    ACD/KOC (pH 5.5): 64.14
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 48.69
    ACD/KOC (pH 7.4): 545.72
    Polar Surface Area: 51 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 300.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-009  (Modified Grain method)
    Subcooled liquid VP: 2.89E-007 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):  111
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15346 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2005
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9031  (months      )
   Biowin4 (Primary Survey Model) :   3.2168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2426
 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):  3.85E-005 Pa (2.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.2857 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1696
      Log Koc:  3.230 

 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 = 1.034 (BCF = 10.82)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+011  hours   (4.985E+009 days)
    Half-Life from Model Lake : 1.305E+012  hours   (5.438E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.77e-007       1.34         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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