ChemSpider 2D Image | 3-[5-Bromo-2-(methylamino)phenyl]-2(1H)-quinoxalinone | C15H12BrN3O

3-[5-Bromo-2-(methylamino)phenyl]-2(1H)-quinoxalinone

  • Molecular FormulaC15H12BrN3O
  • Average mass330.179 Da
  • Monoisotopic mass329.016357 Da
  • ChemSpider ID646588

More details:






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

2(1H)-Quinoxalinone, 3-[5-bromo-2-(methylamino)phenyl]- [ACD/Index Name]
3-[5-Brom-2-(methylamino)phenyl]-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
3-[5-Bromo-2-(methylamino)phenyl]-2(1H)-quinoxalinone [ACD/IUPAC Name]
3-[5-Bromo-2-(méthylamino)phényl]-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
3-[5-bromo-2-(methylamino)phenyl]quinoxalin-2(1H)-one
3-(5-Bromo-2-methylamino-phenyl)-1H-quinoxalin-2-one
3-[5-bromo-2-(methylamino)phenyl]-1H-quinoxalin-2-one
91658-83-2 [RN]

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

BAS 00667308 [DBID]
EU-0067284 [DBID]
ZINC00175738 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.65
    ACD/KOC (pH 5.5): 1441.18
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.28
    ACD/KOC (pH 7.4): 1430.31
    Polar Surface Area: 53 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 211.7±7.0 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) =  2.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  488.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.5E-010  (Modified Grain method)
        Subcooled liquid VP: 5.51E-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):  27.62
           log Kow used: 2.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.9472 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.31E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.022E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.89  (KowWin est)
      Log Kaw used:  -11.025  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.915
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4564
       Biowin2 (Non-Linear Model)     :   0.0709
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1443  (months      )
       Biowin4 (Primary Survey Model) :   3.3149  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0765
       Biowin6 (MITI Non-Linear Model):   0.0068
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7572
     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):  7.35E-006 Pa (5.51E-008 mm Hg)
      Log Koa (Koawin est  ): 13.915
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.408 
           Octanol/air (Koa) model:  20.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.937 
           Mackay model           :  0.97 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.5532 E-12 cm3/molecule-sec
          Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.343 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.151E+004
          Log Koc:  4.061 
    
     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 = 1.527 (BCF = 33.64)
           log Kow used: 2.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.606E+009  hours   (1.919E+008 days)
        Half-Life from Model Lake : 5.024E+010  hours   (2.093E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.86  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.74  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       2.75e-005       8.69         1000       
       Water     11.3            1.44e+003    1000       
       Soil      88.5            2.88e+003    1000       
       Sediment  0.219           1.3e+004     0          
         Persistence Time: 2.63e+003 hr
    
    
    
    
                        

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