ChemSpider 2D Image | 2-(2-Bromo-4-ethylphenoxy)-N-(3-nitrophenyl)acetamide | C16H15BrN2O4

2-(2-Bromo-4-ethylphenoxy)-N-(3-nitrophenyl)acetamide

  • Molecular FormulaC16H15BrN2O4
  • Average mass379.205 Da
  • Monoisotopic mass378.021515 Da
  • ChemSpider ID1092436

More details:

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

2-(2-Brom-4-ethylphenoxy)-N-(3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-ethylphenoxy)-N-(3-nitrophenyl)acetamide [ACD/IUPAC Name]
2-(2-Bromo-4-éthylphénoxy)-N-(3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-bromo-4-ethylphenoxy)-N-(3-nitrophenyl)- [ACD/Index Name]
2-(2-Bromo-4-ethyl-phenoxy)-N-(3-nitro-phenyl)-acetamide
590399-97-6 [RN]
MFCD03586212

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

ZINC01127088 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 561.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.2±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 979.24
    ACD/KOC (pH 5.5): 4813.70
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 979.23
    ACD/KOC (pH 7.4): 4813.63
    Polar Surface Area: 84 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 251.8±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.05061
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -10.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5484
   Biowin2 (Non-Linear Model)     :   0.2600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8684  (months      )
   Biowin4 (Primary Survey Model) :   3.2528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0633
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6112
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  2.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9682 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4020
      Log Koc:  3.604 

 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 = 3.375 (BCF = 2373)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.621E+009  hours   (1.092E+008 days)
    Half-Life from Model Lake : 2.859E+010  hours   (1.191E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000141        18.4         1000       
   Water     4.95            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

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