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Search term: MF = 'C_{16}H_{11}BrN_{2}O'
ChemSpider 2D Image | 4-Bromo-N-(8-quinolinyl)benzamide | C16H11BrN2O

4-Bromo-N-(8-quinolinyl)benzamide

  • Molecular FormulaC16H11BrN2O
  • Average mass327.175 Da
  • Monoisotopic mass326.005463 Da
  • ChemSpider ID726075

More details:

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

4-Brom-N-(8-chinolinyl)benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-(8-quinoléinyl)benzamide [French] [ACD/IUPAC Name]
4-Bromo-N-(8-quinolinyl)benzamide [ACD/IUPAC Name]
4-bromo-N-(quinolin-8-yl)benzamide
Benzamide, 4-bromo-N-8-quinolinyl- [ACD/Index Name]
299928-52-2 [RN]
4-bromo-N-quinolin-8-ylbenzamide
AC1LH325
AGN-PC-0JWPBZ
CHEMBL1474907
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00355075 [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: 407.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.2±23.2 °C
    Index of Refraction: 1.729
    Molar Refractivity: 84.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 464.81
    ACD/KOC (pH 5.5): 2823.14
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 465.17
    ACD/KOC (pH 7.4): 2825.32
    Polar Surface Area: 42 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 211.8±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-010  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  1.128
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.954E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -11.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6916
   Biowin2 (Non-Linear Model)     :   0.3489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1144
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6861
 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):  8.48E-006 Pa (6.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  3.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9872 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.989E+004
      Log Koc:  4.601 

 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 = 2.795 (BCF = 624.3)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+010  hours   (7.094E+008 days)
    Half-Life from Model Lake : 1.857E+011  hours   (7.739E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       8.44e-006       3.42         1000       
   Water     9.9             900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 2e+003 hr

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