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Search term: MF = 'C_{18}H_{20}BrNO_{3}'
ChemSpider 2D Image | 2-(2-Bromo-4-ethylphenoxy)-N-(4-ethoxyphenyl)acetamide | C18H20BrNO3

2-(2-Bromo-4-ethylphenoxy)-N-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC18H20BrNO3
  • Average mass378.260 Da
  • Monoisotopic mass377.062653 Da
  • ChemSpider ID876225

More details:

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

2-(2-Brom-4-ethylphenoxy)-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-ethylphenoxy)-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(2-Bromo-4-éthylphénoxy)-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-bromo-4-ethylphenoxy)-N-(4-ethoxyphenyl)- [ACD/Index Name]
2-(2-Bromo-4-ethyl-phenoxy)-N-(4-ethoxy-phenyl)-acetamide
590399-99-8 [RN]
AC1LKAES
AGN-PC-0JZE92
AKOS000494636
ARONIS005327
More...

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

AN-329/41609863 [DBID]
ZINC00676537 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.3±50.0 °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: 284.2±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1184.62
    ACD/KOC (pH 5.5): 5516.44
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1184.68
    ACD/KOC (pH 7.4): 5516.73
    Polar Surface Area: 48 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 280.4±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-010  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  0.1173
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -9.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9858
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9819  (months      )
   Biowin4 (Primary Survey Model) :   3.4396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3721
   Biowin6 (MITI Non-Linear Model):   0.1484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2727
 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):  6.07E-006 Pa (4.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3059 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4576
      Log Koc:  3.660 

 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 = 3.403 (BCF = 2531)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+008  hours   (5.472E+006 days)
    Half-Life from Model Lake : 1.433E+009  hours   (5.97E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000818        8.47         1000       
   Water     4.78            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

    Click to predict properties on the Chemicalize site


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