ChemSpider 2D Image | 2,3-bis(bromomethyl)quinoxaline-1,4-dioxide | C10H8Br2N2O2

2,3-bis(bromomethyl)quinoxaline-1,4-dioxide

  • Molecular FormulaC10H8Br2N2O2
  • Average mass347.991 Da
  • Monoisotopic mass345.895233 Da
  • ChemSpider ID446373

More details:






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

2,3-Bis(brommethyl)-1-oxochinoxalin-1-ium-4(1H)-olat [German] [ACD/IUPAC Name]
2,3-Bis(bromomethyl)-1-oxoquinoxalin-1-ium-4(1H)-olate [ACD/IUPAC Name]
2,3-Bis(bromométhyl)-1-oxoquinoxalin-1-ium-4(1H)-olate [French] [ACD/IUPAC Name]
2,3-bis(bromomethyl)quinoxaline-1,4-dioxide
2,3-Bis-bromomethyl-quinoxaline 1,4-dioxide
quinoxaline, 2,3-bis(bromomethyl)-, 1,4-dioxide
Quinoxalinium, 2,3-bis(bromomethyl)-1,4-dihydro-4-hydroxy-1-oxo-, inner salt [ACD/Index Name]
[18080-67-6]
18080-67-6 [RN]
2,3-bis(bromomethyl)-4-oxidoquinoxalin-1-ium 1-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS185660 [DBID]
AIDS-185660 [DBID]
CBDivE_002990 [DBID]
ZINC03190997 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-015  (Modified Grain method)
    Subcooled liquid VP: 8.33E-013 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):  546.2
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -15.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4891
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7868
 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):  1.11E-010 Pa (8.33E-013 mm Hg)
  Log Koa (Koawin est  ): 17.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+004 
       Octanol/air (Koa) model:  2.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2736 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.857 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.890000 E-17 cm3/molecule-sec
      Half-Life =     0.606 Days (at 7E11 mol/cm3)
      Half-Life =     14.552 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    :  2994
      Log Koc:  3.476 

 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 = 0.256 (BCF = 1.805)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.948E+014  hours   (1.228E+013 days)
    Half-Life from Model Lake : 3.216E+015  hours   (1.34E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.14e-005       5.04         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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