ChemSpider 2D Image | 2-(2,6-Dibromo-4-methylphenoxy)-N-(3,5-dimethoxyphenyl)acetamide | C17H17Br2NO4

2-(2,6-Dibromo-4-methylphenoxy)-N-(3,5-dimethoxyphenyl)acetamide

  • Molecular FormulaC17H17Br2NO4
  • Average mass459.129 Da
  • Monoisotopic mass456.952423 Da
  • ChemSpider ID11145299

More details:

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

2-(2,6-Dibrom-4-methylphenoxy)-N-(3,5-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2,6-Dibromo-4-methylphenoxy)-N-(3,5-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(2,6-Dibromo-4-méthylphénoxy)-N-(3,5-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2,6-dibromo-4-methylphenoxy)-N-(3,5-dimethoxyphenyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 584.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.0±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1252.76
ACD/KOC (pH 5.5): 5741.85
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1252.73
ACD/KOC (pH 7.4): 5741.74
Polar Surface Area: 57 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 287.6±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-011  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  0.03751
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.019E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9688
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6091  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5249
   Biowin6 (MITI Non-Linear Model):   0.1832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1798
 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):  9.85E-007 Pa (7.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0683 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6644
      Log Koc:  3.822 

 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 = 3.395 (BCF = 2481)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+010  hours   (4.506E+008 days)
    Half-Life from Model Lake :  1.18E+011  hours   (4.916E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       2.68e-005       1.25         1000       
   Water     2.32            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  22.3            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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