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Search term: MF = 'C_{15}H_{12}BrClN_{2}O_{2}'
ChemSpider 2D Image | N-(2-Acetamidophenyl)-5-bromo-2-chlorobenzamide | C15H12BrClN2O2

N-(2-Acetamidophenyl)-5-bromo-2-chlorobenzamide

  • Molecular FormulaC15H12BrClN2O2
  • Average mass367.625 Da
  • Monoisotopic mass365.977051 Da
  • ChemSpider ID2226893

More details:

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

Benzamide, N-[2-(acetylamino)phenyl]-5-bromo-2-chloro- [ACD/Index Name]
N-(2-Acetamidophenyl)-5-brom-2-chlorbenzamid [German] [ACD/IUPAC Name]
N-(2-Acetamidophenyl)-5-bromo-2-chlorobenzamide [ACD/IUPAC Name]
N-(2-Acétamidophényl)-5-bromo-2-chlorobenzamide [French] [ACD/IUPAC Name]
5-BROMO-2-CHLORO-N-(2-ACETAMIDOPHENYL)BENZAMIDE
701273-04-3 [RN]
N-(2-Acetylamino-phenyl)-5-bromo-2-chloro-benzamide
N-[2-(acetylamino)phenyl]-5-bromo-2-chlorobenzamide

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

ZINC04775946 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 468.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.1±28.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 278.74
    ACD/KOC (pH 5.5): 1958.28
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 278.74
    ACD/KOC (pH 7.4): 1958.30
    Polar Surface Area: 58 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 229.5±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  34.5
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7001
   Biowin2 (Non-Linear Model)     :   0.3723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9357  (months      )
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1026
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4495
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9557 E-12 cm3/molecule-sec
      Half-Life =     1.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.453 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    :  1368
      Log Koc:  3.136 

 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 = 1.236 (BCF = 17.22)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+009  hours   (7.141E+007 days)
    Half-Life from Model Lake :  1.87E+010  hours   (7.79E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00302         36.9         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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