ChemSpider 2D Image | 5-Bromo-N-(2-cyanophenyl)-2-ethoxybenzamide | C16H13BrN2O2

5-Bromo-N-(2-cyanophenyl)-2-ethoxybenzamide

  • Molecular FormulaC16H13BrN2O2
  • Average mass345.191 Da
  • Monoisotopic mass344.016022 Da
  • ChemSpider ID12570072

More details:

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

5-Brom-N-(2-cyanphenyl)-2-ethoxybenzamid [German] [ACD/IUPAC Name]
5-Bromo-N-(2-cyanophenyl)-2-ethoxybenzamide [ACD/IUPAC Name]
5-Bromo-N-(2-cyanophényl)-2-éthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-bromo-N-(2-cyanophenyl)-2-ethoxy- [ACD/Index Name]
(5-bromo-2-ethoxyphenyl)-N-(2-cyanophenyl)carboxamide
5-Bromo-N-(2-cyano-phenyl)-2-ethoxy-benzamide
882076-29-1 [RN]
AGN-PC-00Q6OA
AKOS000500061
AN-329/43385535
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 432.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.5±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 339.14
    ACD/KOC (pH 5.5): 2253.49
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.14
    ACD/KOC (pH 7.4): 2253.43
    Polar Surface Area: 62 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 60.5±5.0 dyne/cm
    Molar Volume: 232.5±5.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-010  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  2.51
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.356E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -10.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1219
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1056  (months      )
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3528
   Biowin6 (MITI Non-Linear Model):   0.0993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2754
 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):  6.09E-006 Pa (4.57E-008 mm Hg)
  Log Koa (Koawin est  ): 14.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  81.5 
   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 =  13.9843 E-12 cm3/molecule-sec
      Half-Life =     0.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.178 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    :  477.2
      Log Koc:  2.679 

 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 = 2.146 (BCF = 139.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.948E+009  hours   (1.228E+008 days)
    Half-Life from Model Lake : 3.216E+010  hours   (1.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       4.86e-005       18.4         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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