ChemSpider 2D Image | 3-Bromo-N-[2-(phenylacetyl)phenyl]benzamide | C21H16BrNO2

3-Bromo-N-[2-(phenylacetyl)phenyl]benzamide

  • Molecular FormulaC21H16BrNO2
  • Average mass394.261 Da
  • Monoisotopic mass393.036438 Da
  • ChemSpider ID1241839

More details:

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

3-Brom-N-[2-(phenylacetyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Bromo-N-[2-(2-phénylacétyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-Bromo-N-[2-(phenylacetyl)phenyl]benzamide [ACD/IUPAC Name]
Benzamide, 3-bromo-N-[2-(2-phenylacetyl)phenyl]- [ACD/Index Name]
(3-bromophenyl)-N-[2-(2-phenylacetyl)phenyl]carboxamide
3-bromo-N-[2-(2-phenylacetyl)phenyl]benzamide
MFCD05857311

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

A3669/0155563 [DBID]
ZINC01428316 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 470.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.3±25.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5949.05
    ACD/KOC (pH 5.5): 17512.23
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5949.02
    ACD/KOC (pH 7.4): 17512.15
    Polar Surface Area: 46 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 276.7±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.04185
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8492
   Biowin2 (Non-Linear Model)     :   0.5858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0624  (months      )
   Biowin4 (Primary Survey Model) :   3.2450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0015
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2679
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 17.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  4.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3817 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7063
      Log Koc:  3.849 

 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 = 2.878 (BCF = 754.9)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+010  hours   (6.775E+008 days)
    Half-Life from Model Lake : 1.774E+011  hours   (7.391E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000101        14.8         1000       
   Water     3.15            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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