ChemSpider 2D Image | 2-[2,4-Bis(2-methyl-2-propanyl)phenoxy]acetamide | C16H25NO2

2-[2,4-Bis(2-methyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID12570310

More details:

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

2-[2,4-Bis(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
2-[2,4-Bis(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
2-[2,4-Bis(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2,4-bis(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
2-(2,4-ditert-butylphenoxy)acetamide
2-(2,4-di-tert-butylphenoxy)acetamide
2-[2,4-bis(tert-butyl)phenoxy]acetamide
2-[2,4-di(tert-butyl)phenoxy]acetamide
28338-37-6 [RN]
AGN-PC-01FP0E
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 397.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 143.7±24.2 °C
    Index of Refraction: 1.502
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 697.63
    ACD/KOC (pH 5.5): 3776.33
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 697.63
    ACD/KOC (pH 7.4): 3776.33
    Polar Surface Area: 52 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 264.1±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  3.579
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.342E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5964
   Biowin2 (Non-Linear Model)     :   0.6818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.4434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4622
   Biowin6 (MITI Non-Linear Model):   0.2378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9600
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.0647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2253 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4973
      Log Koc:  3.697 

 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 = 2.677 (BCF = 475.3)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.167E+005  hours   (1.736E+004 days)
    Half-Life from Model Lake : 4.546E+006  hours   (1.894E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0102          6.72         1000       
   Water     8.17            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.24            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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