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ChemSpider 2D Image | TBB | C6HBr4N3

TBB

  • Molecular FormulaC6HBr4N3
  • Average mass434.708 Da
  • Monoisotopic mass430.690369 Da
  • ChemSpider ID1631

More details:

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

17374-26-4 [RN]
1H-1,2,3-Benzotriazole, 4,5,6,7-tetrabromo- [ACD/Index Name]
4,5,6,7-Tetrabrom-1H-benzotriazol [German] [ACD/IUPAC Name]
4,5,6,7-tetrabromo-1H-1,2,3-benzotriazole
4,5,6,7-Tetrabromo-1H-benzotriazole [ACD/IUPAC Name]
4,5,6,7-Tétrabromo-1H-benzotriazole [French] [ACD/IUPAC Name]
4,5,6,7-tetrabromo-2-azabenzimidazole
4,5,6,7-tetrabromo-2H-1,2,3-benzotriazole
4,5,6,7-Tetrabromobenzotriazole
MFCD06411399 [MDL number]
More...

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

NSC 231634 [DBID]
AIDS169448 [DBID]
AIDS-169448 [DBID]
NSC 231634 | [DBID]
NSC 231634; TBB (enzyme inhibitor);1H-Benzotriazole, 4,5,6,7-tetrabromo- [DBID]
NSC231634 [DBID]
PNU 96391 | [DBID]
T0826_SIGMA [DBID]
TBB(NSC 231634) [DBID]
tbbt;nsc 231634 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      A cell-permeable, selective inhibitor of casein kinase-2 (CK2) (IC50 = 0.9 and 1.6 ?M for rat liver and human recombinant CK2 respectively). Exhibits modest discrimination between CK2 subunits, with K i values ranging from 80 nM to 210 nM. Acts in an ATP/GTP-competitive manner and displays one to two orders of magnitude selectivity over a panel of 33 protein kinases. Tocris Bioscience 2275
      A cell-permeable, selective inhibitor of casein kinase-2 (CK2) (IC50 = 0.9 and 1.6 ?M for rat liver and human recombinant CK2 respectively). Exhibits modest discrimination between CK2 subunits, with Ki values ranging from 80 nM to 210 nM. Acts in an ATP/GTP-competitive manner and displays one to two orders of magnitude selectivity over a panel of 33 protein kinases. Tocris Bioscience 2275
      A cell-permeable, selective inhibitor of casein kinase-2 (CK2) (IC50 = 0.9 and 1.6 muM for rat liver and human recombinant CK2 respectively). Exhibits modest discrimination between CK2 subunits, with Ki values ranging from 80 nM to 210 nM. Acts in an ATP/GTP-competitive manner and displays one to two orders of magnitude selectivity over a panel of 33 protein kinases. Tocris Bioscience 2275
      Casein Kinase 2 Tocris Bioscience 2275
      Cell Cycle/DNA Damage MedChem Express HY-14394
      Cell Cycle/DNA Damage; MedChem Express HY-14394
      CK2 MedChem Express HY-14394
      Enzymes Tocris Bioscience 2275
      Kinases Tocris Bioscience 2275
      Selective cell-permeable CK2 inhibitor Tocris Bioscience 2275
      TBB(NSC 231634) is a highly selective, ATP/GTP-competitive inhibitor of casein kinase-2 (CK2)with IC50s of 0.9 and 1.6 ?M for rat liver and human recombinant CK2 respectively). MedChem Express HY-14394

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

Density: 2.8±0.1 g/cm3
Boiling Point: 552.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.0±28.7 °C
Index of Refraction: 1.801
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 39.55
ACD/KOC (pH 5.5): 182.89
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 12.50
ACD/KOC (pH 7.4): 57.79
Polar Surface Area: 42 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 82.3±3.0 dyne/cm
Molar Volume: 153.1±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  0.1709
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -6.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0992
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6065  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 11.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.0871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0326 E-12 cm3/molecule-sec
      Half-Life =   328.565 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7599
      Log Koc:  3.881 

 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 = 2.940 (BCF = 870.4)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.299E+005  hours   (1.375E+004 days)
    Half-Life from Model Lake : 3.599E+006  hours   (1.5E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00843         7.89e+003    1000       
   Water     3.33            4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  8.76            3.89e+004    0          
     Persistence Time: 8.82e+003 hr

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