ChemSpider 2D Image | 2-(2-tert-Butyl-5-methylphenoxy)-N-(2-ethoxyphenyl)acetamide | C21H27NO3

2-(2-tert-Butyl-5-methylphenoxy)-N-(2-ethoxyphenyl)acetamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID633868

More details:

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

2-(2-tert-Butyl-5-methylphenoxy)-N-(2-ethoxyphenyl)acetamide
Acetamide, 2-[2-(1,1-dimethylethyl)-5-methylphenoxy]-N-(2-ethoxyphenyl)- [ACD/Index Name]
N-(2-Ethoxyphenyl)-2-[5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-2-[5-methyl-2-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-2-[5-méthyl-2-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-[2-(tert-butyl)-5-methylphenoxy]-N-(2-ethoxyphenyl)acetamide
304890-78-6 [RN]

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

EU-0003518 [DBID]
ZINC00133525 [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: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3339.08
ACD/KOC (pH 5.5): 11582.24
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3339.42
ACD/KOC (pH 7.4): 11583.43
Polar Surface Area: 48 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 314.4±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-010  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  0.2102
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -8.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9872  (months      )
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4805
   Biowin6 (MITI Non-Linear Model):   0.2114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0161
 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):  9.36E-006 Pa (7.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6807 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.065E+004
      Log Koc:  4.027 

 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 = 3.376 (BCF = 2378)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+007  hours   (1.066E+006 days)
    Half-Life from Model Lake :  2.79E+008  hours   (1.163E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.00251         2.86         1000       
   Water     5.04            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  28.5            1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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