ChemSpider 2D Image | 2-(2-tert-Butyl-4-methylphenoxy)-N-(4-isopropoxyphenyl)acetamide | C22H29NO3

2-(2-tert-Butyl-4-methylphenoxy)-N-(4-isopropoxyphenyl)acetamide

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID1004664

More details:

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

2-(2-tert-Butyl-4-methylphenoxy)-N-(4-isopropoxyphenyl)acetamide
acetamide, 2-[2-(1,1-dimethylethyl)-4-methylphenoxy]-N-[4-(1-methylethoxy)phenyl]-
2-(2-tert-butyl-4-methylphenoxy)-N-[4-(propan-2-yloxy)phenyl]acetamide
2-[2-(tert-butyl)-4-methylphenoxy]-N-[4-(methylethoxy)phenyl]acetamide

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

EU-0078520 [DBID]
ZINC00951040 [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: 533.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.2±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5491.32
ACD/KOC (pH 5.5): 16532.06
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5496.84
ACD/KOC (pH 7.4): 16548.68
Polar Surface Area: 48 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 331.3±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-010  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  0.02513
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -8.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9230
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9562  (months      )
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2875
 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):  7.17E-006 Pa (5.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9528 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.613E+004
      Log Koc:  4.208 

 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 = 4.132 (BCF = 1.354e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+007  hours   (8.184E+005 days)
    Half-Life from Model Lake : 2.143E+008  hours   (8.928E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00297         4.28         1000       
   Water     1.9             1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.48e+003 hr

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