ChemSpider 2D Image | N-(6-Bromo-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)propanamide | C18H15BrN2O2

N-(6-Bromo-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)propanamide

  • Molecular FormulaC18H15BrN2O2
  • Average mass371.228 Da
  • Monoisotopic mass370.031677 Da
  • ChemSpider ID952997

More details:

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

N-(6-Brom-2-oxo-4-phenyl-1,2-dihydro-3-chinolinyl)propanamid [German] [ACD/IUPAC Name]
N-(6-Bromo-2-oxo-4-phényl-1,2-dihydro-3-quinoléinyl)propanamide [French] [ACD/IUPAC Name]
N-(6-Bromo-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl)propanamide [ACD/IUPAC Name]
N-(6-bromo-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)propanamide
Propanamide, N-(6-bromo-1,2-dihydro-2-oxo-4-phenyl-3-quinolinyl)- [ACD/Index Name]
332178-01-5 [RN]
MFCD02046073
N-(6-bromo-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)propionamide
N-(6-Bromo-2-oxo-4-phenyl-1,2-dihydro-quinolin-3-yl)-propionamide
N-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)propanamide

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

BAS 01280966 [DBID]
IFLab1_001899 [DBID]
ZINC00856180 [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: 607.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.2±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 91.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.80
    ACD/KOC (pH 5.5): 1630.38
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.48
    ACD/KOC (pH 7.4): 1590.16
    Polar Surface Area: 58 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 244.4±5.0 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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-013  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  16.56
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1552.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0730
   Biowin2 (Non-Linear Model)     :   0.6167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0672
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4737
 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):  3.29E-008 Pa (2.47E-010 mm Hg)
  Log Koa (Koawin est  ): 12.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.1 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8385 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.833401 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.797 Hrs
   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    :  2.728E+004
      Log Koc:  4.436 

 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 = 1.504 (BCF = 31.88)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.76E+008  hours   (1.983E+007 days)
    Half-Life from Model Lake : 5.193E+009  hours   (2.164E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0408          1.52         1000       
   Water     17.3            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.291           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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