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ChemSpider 2D Image | 2,4,6-Tribromophenol | C6H3Br3O

2,4,6-Tribromophenol

  • Molecular FormulaC6H3Br3O
  • Average mass330.799 Da
  • Monoisotopic mass327.773376 Da
  • ChemSpider ID1438

More details:



Featured data source



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

118-79-6 [RN]
2,4,6-Tribromo-1-hydroxybenzene
2,4,6-Tribromophenol [ACD/IUPAC Name] [Wiki]
2,4,6-Tribromophénol [French] [ACD/IUPAC Name]
2,4,6-Tribromphenol [German] [ACD/IUPAC Name]
204-278-6 [EINECS]
BROMOL [Trade name]
MFCD00002150 [MDL number]
Phenol, 2,4,6-tribromo- [ACD/Index Name]
[118-79-6]
More...

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

YS6K3EU393 [DBID]
137715_ALDRICH [DBID]
36918_RIEDEL [DBID]
442304_SUPELCO [DBID]
90730_FLUKA [DBID]
AI3-14896 [DBID]
C14454 [DBID]
CCRIS 1658 [DBID]
Emery 9332 [DBID]
HSDB 5584 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organobromide; Bromide Compound; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D4804
    • Safety:

      20/22-36/37/38-51/53 Alfa Aesar A12424
      26-36/37-61 Alfa Aesar A12424
      9 Alfa Aesar A12424
      GHS07 Biosynth Q-200176
      H302-H332-H315-H319-H335-H411 Alfa Aesar A12424
      H315; H319; H335 Biosynth Q-200176
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar A12424
      IRRITANT Matrix Scientific 098635
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200176
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12424
      Warning Alfa Aesar A12424
      Warning Biosynth Q-200176
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12424
    • Chemical Class:

      A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47696
      A bromophenol that is phenol substituted by bromo groups at positions 2, 4 and 6. It is commonly used as a fungicide and in the preparation of flame retardants. ChEBI CHEBI:47696
  • Gas Chromatography
    • Retention Index (Kovats):

      1860 (estimated with error: 89) NIST Spectra mainlib_133988, replib_70772, replib_290645, replib_228491
    • Retention Index (Lee):

      278.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 118796; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1576 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 118796; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1617.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 118796; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
    • Retention Index (Linear):

      1624 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 118796; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

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

Density: 2.4±0.1 g/cm3
Boiling Point: 286.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 109.7±25.9 °C
Index of Refraction: 1.674
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 642.98
ACD/KOC (pH 5.5): 3427.10
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 59.04
ACD/KOC (pH 7.4): 314.68
Polar Surface Area: 20 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 136.4±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) =  4.18
    Log Kow (Exper. database match) =  4.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000303  (Modified Grain method)
    MP  (exp database):  95.5 deg C
    BP  (exp database):  286 deg C
    Subcooled liquid VP: 0.00146 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):  9.127
       log Kow used: 4.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  70 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  788.17 mg/L
    Wat Sol (Exper. database match) =  70.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-008  atm-m3/mole
   Group Method:   4.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (exp database)
  Log Kaw used:  -5.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3748
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1165  (months      )
   Biowin4 (Primary Survey Model) :   2.9496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.1432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7259
 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):  0.195 Pa (0.00146 mm Hg)
  Log Koa (Koawin est  ): 9.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  0.00228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000556 
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4749 E-12 cm3/molecule-sec
      Half-Life =    22.525 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 2.080 (BCF = 120.3)
       log Kow used: 4.13 (expkow database)

 Volatilization from Water:
    Henry LC:  4.77E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.233E+004  hours   (930.3 days)
    Half-Life from Model Lake : 2.437E+005  hours   (1.015E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.187           540          1000       
   Water     8.86            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  3.64            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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