ChemSpider 2D Image | 1,3,6,8-Tetrabromocarbazole | C12H5Br4N

1,3,6,8-Tetrabromocarbazole

  • Molecular FormulaC12H5Br4N
  • Average mass482.791 Da
  • Monoisotopic mass478.715515 Da
  • ChemSpider ID227065

More details:






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

1,3,6,8-Tetrabrom-9H-carbazol [German] [ACD/IUPAC Name]
1,3,6,8-Tetrabromo-9H-carbazole [ACD/IUPAC Name]
1,3,6,8-Tétrabromo-9H-carbazole [French] [ACD/IUPAC Name]
1,3,6,8-Tetrabromocarbazole
55119-09-0 [RN]
9H-Carbazole, 1,3,6,8-tetrabromo- [ACD/Index Name]
[55119-09-0] [RN]
1-(1',3',6',8'-tetrabromocarbazolyl)-2-propyne
1,3,6,8-Tetrabromo-
3-methyloxetane-3-carbonitrile
More...

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

A0465/0021502 [DBID]
BAS 00929301 [DBID]
NSC88024 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 540.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 280.6±28.7 °C
    Index of Refraction: 1.817
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.89
    ACD/LogD (pH 5.5): 6.62
    ACD/BCF (pH 5.5): 63135.05
    ACD/KOC (pH 5.5): 94976.22
    ACD/LogD (pH 7.4): 6.62
    ACD/BCF (pH 7.4): 63134.85
    ACD/KOC (pH 7.4): 94975.91
    Polar Surface Area: 16 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 200.7±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) =  6.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  462.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
        Subcooled liquid VP: 2.34E-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):  0.0001137
           log Kow used: 6.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.034028 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.18E-009  atm-m3/mole
       Group Method:   1.54E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.112E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.79  (KowWin est)
      Log Kaw used:  -7.050  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.840
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0763
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5883  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5371  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0242
       Biowin6 (MITI Non-Linear Model):   0.0072
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4544
     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):  3.12E-005 Pa (2.34E-007 mm Hg)
      Log Koa (Koawin est  ): 13.840
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0962 
           Octanol/air (Koa) model:  17 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.776 
           Mackay model           :  0.885 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.3021 E-12 cm3/molecule-sec
          Half-Life =     8.214 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    98.569 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.097E+004
          Log Koc:  4.908 
    
     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 = 4.529 (BCF = 3.38e+004)
           log Kow used: 6.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 8.354E+004  hours   (3481 days)
        Half-Life from Model Lake : 9.115E+005  hours   (3.798E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.73  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.95  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       0.037           197          1000       
       Water     0.734           4.32e+003    1000       
       Soil      52              8.64e+003    1000       
       Sediment  47.2            3.89e+004    0          
         Persistence Time: 1.37e+004 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement