ChemSpider 2D Image | N-(4-Anilinophenyl)-2-(4-bromo-3,5-dimethylphenoxy)acetamide | C22H21BrN2O2

N-(4-Anilinophenyl)-2-(4-bromo-3,5-dimethylphenoxy)acetamide

  • Molecular FormulaC22H21BrN2O2
  • Average mass425.318 Da
  • Monoisotopic mass424.078644 Da
  • ChemSpider ID1113091

More details:

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

Acetamide, 2-(4-bromo-3,5-dimethylphenoxy)-N-[4-(phenylamino)phenyl]- [ACD/Index Name]
N-(4-Anilinophenyl)-2-(4-brom-3,5-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(4-Anilinophenyl)-2-(4-bromo-3,5-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-(4-Anilinophényl)-2-(4-bromo-3,5-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
2-(4-Bromo-3,5-dimethyl-phenoxy)-N-(4-phenylamino-phenyl)-acetamide
2-(4-bromo-3,5-dimethylphenoxy)-N-[4-(phenylamino)phenyl]acetamide
434304-57-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 630.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.8±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4194.41
    ACD/KOC (pH 5.5): 13636.03
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4194.85
    ACD/KOC (pH 7.4): 13637.44
    Polar Surface Area: 50 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 305.7±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 7.2E-010 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):  0.01286
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.7819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7483  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0005
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3807
 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):  9.6E-008 Pa (7.2E-010 mm Hg)
  Log Koa (Koawin est  ): 18.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  4.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5450 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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    :  2.036E+005
      Log Koc:  5.309 

 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 = 4.006 (BCF = 1.013e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.746E+010  hours   (2.811E+009 days)
    Half-Life from Model Lake : 7.359E+011  hours   (3.066E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       3.62e-005       1.25         1000       
   Water     1.08            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  39.8            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

    Click to predict properties on the Chemicalize site


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