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Search term: MF = 'C_{21}H_{15}BrN_{2}O_{2}'
ChemSpider 2D Image | N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-bromobenzamide | C21H15BrN2O2

N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-bromobenzamide

  • Molecular FormulaC21H15BrN2O2
  • Average mass407.260 Da
  • Monoisotopic mass406.031677 Da
  • ChemSpider ID1141511

More details:

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

Benzamide, N-[3-(2-benzoxazolyl)-2-methylphenyl]-4-bromo- [ACD/Index Name]
N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-brombenzamid [German] [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-4-bromobenzamide [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)-2-méthylphényl]-4-bromobenzamide [French] [ACD/IUPAC Name]
346454-48-6 [RN]
N-(3-Benzooxazol-2-yl-2-methyl-phenyl)-4-bromo-benzamide

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

EU-0008028 [DBID]
ZINC01207202 [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: 459.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.9±28.7 °C
    Index of Refraction: 1.695
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4323.00
    ACD/KOC (pH 5.5): 13934.29
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4323.09
    ACD/KOC (pH 7.4): 13934.58
    Polar Surface Area: 55 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 276.2±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-012  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.1309
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7081
   Biowin2 (Non-Linear Model)     :   0.2343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0341  (months      )
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0742
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1533
 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):  4.35E-008 Pa (3.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69 
       Octanol/air (Koa) model:  1.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3324 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+005
      Log Koc:  5.354 

 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 = 3.199 (BCF = 1580)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.246E+011  hours   (9.36E+009 days)
    Half-Life from Model Lake : 2.451E+012  hours   (1.021E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       9.12e-005       5.92         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

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