ChemSpider 2D Image | 2-[(2E)-2-(4-Bromobenzylidene)hydrazino]-3-methylquinoxaline | C16H13BrN4

2-[(2E)-2-(4-Bromobenzylidene)hydrazino]-3-methylquinoxaline

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID7930931
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-2-(4-Brombenzyliden)hydrazino]-3-methylchinoxalin [German] [ACD/IUPAC Name]
2-[(2E)-2-(4-Bromobenzylidene)hydrazino]-3-methylquinoxaline [ACD/IUPAC Name]
2-[(2E)-2-(4-Bromobenzylidène)hydrazino]-3-méthylquinoxaline [French] [ACD/IUPAC Name]
Benzaldehyde, 4-bromo-, 2-(3-methyl-2-quinoxalinyl)hydrazone [ACD/Index Name]
2-[(E)-2-[(4-bromophenyl)methylidene]hydrazin-1-yl]-3-methylquinoxaline
463368-04-9 [RN]
4-bromobenzenecarbaldehyde N-(3-methyl-2-quinoxalinyl)hydrazone
MFCD01127744 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 467.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.8±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3536.58
    ACD/KOC (pH 5.5): 12060.11
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3498.71
    ACD/KOC (pH 7.4): 11930.97
    Polar Surface Area: 50 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 235.2±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) =  3.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  444.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
        Subcooled liquid VP: 6.61E-007 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):  4.297
           log Kow used: 3.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  43.662 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.56E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.400E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.76  (KowWin est)
      Log Kaw used:  -9.408  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.168
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5294
       Biowin2 (Non-Linear Model)     :   0.0503
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2343  (months      )
       Biowin4 (Primary Survey Model) :   3.1334  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0387
       Biowin6 (MITI Non-Linear Model):   0.0135
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2660
     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):  8.81E-005 Pa (6.61E-007 mm Hg)
      Log Koa (Koawin est  ): 13.168
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.034 
           Octanol/air (Koa) model:  3.61 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.551 
           Mackay model           :  0.731 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.9731 E-12 cm3/molecule-sec
          Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.140 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.238E+005
          Log Koc:  5.093 
    
     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 = 2.196 (BCF = 157)
           log Kow used: 3.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.131E+008  hours   (4.714E+006 days)
        Half-Life from Model Lake : 1.234E+009  hours   (5.142E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.42  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    20.18  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       0.000122        10.3         1000       
       Water     8.8             1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  1.46            1.3e+004     0          
         Persistence Time: 2.88e+003 hr
    
    
    
    
                        

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