ChemSpider 2D Image | N-[4-(4-Chlorophenoxy)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide | C24H24ClNO3

N-[4-(4-Chlorophenoxy)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC24H24ClNO3
  • Average mass409.905 Da
  • Monoisotopic mass409.144470 Da
  • ChemSpider ID1300885

More details:

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

Acetamide, N-[4-(4-chlorophenoxy)phenyl]-2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
N-[4-(4-Chlorophenoxy)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-[4-(4-Chlorophénoxy)phényl]-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-[4-(4-Chlorphenoxy)phenyl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
2-(4-tert-butylphenoxy)-N-[4-(4-chlorophenoxy)phenyl]acetamide
2-(4-tert-Butyl-phenoxy)-N-[4-(4-chloro-phenoxy)-phenyl]-acetamide
2-[4-(tert-butyl)phenoxy]-N-[4-(4-chlorophenoxy)phenyl]acetamide
354146-36-4 [RN]
MFCD01106781

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

ZINC01862744 [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: 580.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.6±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.07
    ACD/LogD (pH 5.5): 6.47
    ACD/BCF (pH 5.5): 48461.91
    ACD/KOC (pH 5.5): 78594.20
    ACD/LogD (pH 7.4): 6.47
    ACD/BCF (pH 7.4): 48462.07
    ACD/KOC (pH 7.4): 78594.46
    Polar Surface Area: 48 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 340.1±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.00118
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.085E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -9.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.6541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4702
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  2.09E+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 =  41.7098 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.209E+005
      Log Koc:  5.082 

 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 = 4.209 (BCF = 1.617e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+008  hours   (6.244E+006 days)
    Half-Life from Model Lake : 1.635E+009  hours   (6.812E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00553         6.15         1000       
   Water     0.65            4.32e+003    1000       
   Soil      50.1            8.64e+003    1000       
   Sediment  49.3            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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