ChemSpider 2D Image | N-(4-Anilinophenyl)-2-(2-sec-butylphenoxy)acetamide | C24H26N2O2

N-(4-Anilinophenyl)-2-(2-sec-butylphenoxy)acetamide

  • Molecular FormulaC24H26N2O2
  • Average mass374.475 Da
  • Monoisotopic mass374.199432 Da
  • ChemSpider ID2223332

More details:

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

Acetamide, 2-[2-(1-methylpropyl)phenoxy]-N-[4-(phenylamino)phenyl]- [ACD/Index Name]
N-(4-Anilinophenyl)-2-(2-sec-butylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(4-Anilinophenyl)-2-(2-sec-butylphenoxy)acetamide [ACD/IUPAC Name]
N-(4-Anilinophényl)-2-(2-sec-butylphénoxy)acétamide [French] [ACD/IUPAC Name]
2-(2-sec-Butyl-phenoxy)-N-(4-phenylamino-phenyl)-acetamide
2-[2-(butan-2-yl)phenoxy]-N-[4-(phenylamino)phenyl]acetamide
2-[2-(methylpropyl)phenoxy]-N-[4-(phenylamino)phenyl]acetamide
650572-65-9 [RN]
AC1MFTAB
AGN-PC-0JZEFB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41868724 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 596.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.2±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2362.89
    ACD/KOC (pH 5.5): 9042.60
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2363.15
    ACD/KOC (pH 7.4): 9043.58
    Polar Surface Area: 50 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 323.5±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-009 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):  0.02858
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -11.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8603
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0715  (months      )
   Biowin4 (Primary Survey Model) :   3.4180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0411
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0425
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  7.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1426 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.479E+005
      Log Koc:  5.651 

 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 = 3.977 (BCF = 9482)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+010  hours   (4.959E+008 days)
    Half-Life from Model Lake : 1.298E+011  hours   (5.41E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.000195        1.23         1000       
   Water     2.24            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  48.6            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

    Click to predict properties on the Chemicalize site


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