ChemSpider 2D Image | 2-(4-sec-Butylphenoxy)-N-[4-(diethylamino)phenyl]acetamide | C22H30N2O2

2-(4-sec-Butylphenoxy)-N-[4-(diethylamino)phenyl]acetamide

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID3562199

More details:

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

2-(4-sec-Butylphenoxy)-N-[4-(diethylamino)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-sec-Butylphenoxy)-N-[4-(diethylamino)phenyl]acetamide [ACD/IUPAC Name]
2-(4-sec-Butylphénoxy)-N-[4-(diéthylamino)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(diethylamino)phenyl]-2-[4-(1-methylpropyl)phenoxy]- [ACD/Index Name]
2-(4-butan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]acetamide
2-(4-sec-Butyl-phenoxy)-N-(4-diethylamino-phenyl)-acetamide
2-[4-(butan-2-yl)phenoxy]-N-[4-(diethylamino)phenyl]acetamide
737794-21-7 [RN]
N-[4-(DIETHYLAMINO)PHENYL]-2-[4-(SEC-BUTYL)PHENOXY]ACETAMIDE

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 546.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.1±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 109.12
    ACD/KOC (pH 5.5): 314.52
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3395.22
    ACD/KOC (pH 7.4): 9786.34
    Polar Surface Area: 42 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 328.5±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.04966
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7702
   Biowin2 (Non-Linear Model)     :   0.7805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9738  (months      )
   Biowin4 (Primary Survey Model) :   3.2623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1498
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6878
 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):  3.83E-006 Pa (2.87E-008 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3924 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.691E+004
      Log Koc:  4.825 

 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 = 3.870 (BCF = 7418)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.046E+007  hours   (3.353E+006 days)
    Half-Life from Model Lake : 8.778E+008  hours   (3.657E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.00151         2            1000       
   Water     2.59            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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