ChemSpider 2D Image | N-(4-Acetylphenyl)-2-bromobenzamide | C15H12BrNO2

N-(4-Acetylphenyl)-2-bromobenzamide

  • Molecular FormulaC15H12BrNO2
  • Average mass318.165 Da
  • Monoisotopic mass317.005127 Da
  • ChemSpider ID2066758

More details:

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

Benzamide, N-(4-acetylphenyl)-2-bromo- [ACD/Index Name]
N-(4-Acetylphenyl)-2-brombenzamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-2-bromobenzamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-2-bromobenzamide [French] [ACD/IUPAC Name]
303122-59-0 [RN]
AC1MDBVL
AGN-PC-0KL4DE
AKOS000188199
F0482-0024
MCULE-5504618856
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03909294 [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: 381.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.3±23.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.06
    ACD/KOC (pH 5.5): 1097.07
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.06
    ACD/KOC (pH 7.4): 1097.05
    Polar Surface Area: 46 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 216.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-009  (Modified Grain method)
    Subcooled liquid VP: 3.68E-007 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):  15.47
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.2791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2429
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9667
 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):  4.91E-005 Pa (3.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0611 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5397 E-12 cm3/molecule-sec
      Half-Life =     0.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.6
      Log Koc:  2.224 

 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 = 0.978 (BCF = 9.512)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+009  hours   (4.911E+007 days)
    Half-Life from Model Lake : 1.286E+010  hours   (5.358E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.71e-005       20.5         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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