Found 8 results

Search term: MF = 'C_{20}H_{12}Br_{2}N_{2}'
ChemSpider 2D Image | 2,3-Bis(3-bromophenyl)quinoxaline | C20H12Br2N2

2,3-Bis(3-bromophenyl)quinoxaline

  • Molecular FormulaC20H12Br2N2
  • Average mass440.131 Da
  • Monoisotopic mass437.936707 Da
  • ChemSpider ID1363362

More details:

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

2,3-Bis(3-bromophenyl)quinoxaline [ACD/IUPAC Name]
2,3-Bis(3-bromophényl)quinoxaline [French] [ACD/IUPAC Name]
2,3-Bis(3-bromphenyl)chinoxalin [German] [ACD/IUPAC Name]
Quinoxaline, 2,3-bis(3-bromophenyl)- [ACD/Index Name]
873000-48-7 [RN]
AC1LVYYE
AG-B-84016
AGN-PC-0K8IZ7
CTK5I8438
MFCD04971492 [MDL number]
More...

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

AR-299/42656408 [DBID]
ZINC02029424 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 478.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 242.9±27.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 6.11
    ACD/BCF (pH 5.5): 26067.65
    ACD/KOC (pH 5.5): 50423.21
    ACD/LogD (pH 7.4): 6.11
    ACD/BCF (pH 7.4): 26067.68
    ACD/KOC (pH 7.4): 50423.27
    Polar Surface Area: 26 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 272.9±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-011  (Modified Grain method)
    Subcooled liquid VP: 5.95E-009 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):  0.005612
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-010  atm-m3/mole
   Group Method:   7.05E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -7.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3173
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9545  (months      )
   Biowin4 (Primary Survey Model) :   2.9057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1651
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 14.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  59.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8762 E-12 cm3/molecule-sec
      Half-Life =     1.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.61E+005
      Log Koc:  5.881 

 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 = 4.247 (BCF = 1.765e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.6E+006  hours   (1.917E+005 days)
    Half-Life from Model Lake : 5.019E+007  hours   (2.091E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0641          43.7         1000       
   Water     1.76            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

    Click to predict properties on the Chemicalize site


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