ChemSpider 2D Image | TBBZ | C7H2Br4N2

TBBZ

  • Molecular FormulaC7H2Br4N2
  • Average mass433.720 Da
  • Monoisotopic mass429.695129 Da
  • ChemSpider ID4323110

More details:

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

1H-Benzimidazole, 4,5,6,7-tetrabromo- [ACD/Index Name]
4,5,6,7-Tetrabrom-1H-benzimidazol [German] [ACD/IUPAC Name]
4,5,6,7-Tetrabromo-1H-benzimidazole [ACD/IUPAC Name]
4,5,6,7-Tétrabromo-1H-benzimidazole [French] [ACD/IUPAC Name]
4,5,6,7-Tetrabromobenzimidazole
4,5,6,7-Tetrabromo-Benzimidazole
577779-57-8 [RN]
MFCD04116202
TBBZ
4,​5,​6,​7-​tetrabromo-1H-​benzimidazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.7±0.1 g/cm3
    Boiling Point: 553.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 288.5±28.7 °C
    Index of Refraction: 1.785
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1495.18
    ACD/KOC (pH 5.5): 6416.74
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 300.36
    ACD/KOC (pH 7.4): 1289.03
    Polar Surface Area: 29 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 72.8±3.0 dyne/cm
    Molar Volume: 159.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.1517
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -6.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0997
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6967  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6079  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0971
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 11.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.0401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1719 E-12 cm3/molecule-sec
      Half-Life =     9.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  823.6
      Log Koc:  2.916 

 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 = 2.992 (BCF = 981.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+005  hours   (5498 days)
    Half-Life from Model Lake :  1.44E+006  hours   (5.999E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.04            219          1000       
   Water     3.38            4.32e+003    1000       
   Soil      86.4            8.64e+003    1000       
   Sediment  10.2            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

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