ChemSpider 2D Image | 3-Bromo-N-(2-ethyl-6-methylphenyl)-4-(2-phenylethoxy)benzamide | C24H24BrNO2

3-Bromo-N-(2-ethyl-6-methylphenyl)-4-(2-phenylethoxy)benzamide

  • Molecular FormulaC24H24BrNO2
  • Average mass438.357 Da
  • Monoisotopic mass437.099030 Da
  • ChemSpider ID12960590

More details:






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

3-Brom-N-(2-ethyl-6-methylphenyl)-4-(2-phenylethoxy)benzamid [German] [ACD/IUPAC Name]
3-Bromo-N-(2-ethyl-6-methylphenyl)-4-(2-phenylethoxy)benzamide [ACD/IUPAC Name]
3-Bromo-N-(2-éthyl-6-méthylphényl)-4-(2-phényléthoxy)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-(2-ethyl-6-methylphenyl)-4-(2-phenylethoxy)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 507.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25277.06
ACD/KOC (pH 5.5): 49323.86
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25277.01
ACD/KOC (pH 7.4): 49323.75
Polar Surface Area: 38 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 334.8±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-012  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  0.006909
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -9.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0627
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7796  (months      )
   Biowin4 (Primary Survey Model) :   3.1436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0331
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0543
 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):  8.77E-008 Pa (6.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.2 
       Octanol/air (Koa) model:  2.57E+003 
   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 =  40.5215 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.168 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    :  1.674E+005
      Log Koc:  5.224 

 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 = 4.175 (BCF = 1.497e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+008  hours   (1.024E+007 days)
    Half-Life from Model Lake :  2.68E+009  hours   (1.117E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.0172          6.34         1000       
   Water     1.9             1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 5.19e+003 hr




                    

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