ChemSpider 2D Image | Dibromobimane | C10H10Br2N2O2

Dibromobimane

  • Molecular FormulaC10H10Br2N2O2
  • Average mass350.007 Da
  • Monoisotopic mass347.910889 Da
  • ChemSpider ID111806

More details:

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

1h,7h-pyrazolo(1,2-a)pyrazole-1,7-dione, 3,5-bis(bromomethyl)-2,6-dimethyl-
1H,7H-Pyrazolo[1,2-a]pyrazole-1,7-dione, 3,5-bis(bromomethyl)-2,6-dimethyl- [ACD/Index Name]
3,5-Bis(brommethyl)-2,6-dimethyl-1H,7H-pyrazolo[1,2-a]pyrazol-1,7-dion [German] [ACD/IUPAC Name]
3,5-bis(bromomethyl)-2,6-dimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
3,5-Bis(bromomethyl)-2,6-dimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione [ACD/IUPAC Name]
3,5-Bis(bromométhyl)-2,6-diméthyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione [French] [ACD/IUPAC Name]
68654-25-1 [RN]
Dibromobimane
MFCD00036952 [MDL number]
1,7-bis(bromomethyl)-2,6-dimethylpyrazolo[1,2-a]pyrazole-3,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4189453 [DBID]
34025_FLUKA [DBID]
NSC608550 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 371.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.6±30.7 °C
    Index of Refraction: 1.678
    Molar Refractivity: 66.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.51
    ACD/KOC (pH 5.5): 363.47
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.51
    ACD/KOC (pH 7.4): 363.47
    Polar Surface Area: 41 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 64.4±5.0 dyne/cm
    Molar Volume: 176.7±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  364.5
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.372E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4886
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0360
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4471
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 10.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9070 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.913750 E-17 cm3/molecule-sec
      Half-Life =     0.393 Days (at 7E11 mol/cm3)
      Half-Life =      9.439 Hrs
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285
      Log Koc:  2.455 

 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 = 0.409 (BCF = 2.566)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.833E+007  hours   (3.681E+006 days)
    Half-Life from Model Lake : 9.637E+008  hours   (4.015E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00091         3.71         1000       
   Water     34.1            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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