2,4,6-Tribromophenol C6H3Br3O structure – Flashcards

Flashcard maker : Isabel Padilla

C6H3Br3O structure
Molecular Formula C6H3Br3O
Average mass 330.799 Da
Density 2.4±0.1 g/cm3
Boiling Point 286.8±0.0 °C at 760 mmHg
Flash Point 109.7±25.9 °C
Molar Refractivity 51.2±0.3 cm3
Polarizability 20.3±0.5 10-24cm3
Surface Tension 56.4±3.0 dyne/cm
Molar Volume 136.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      297 FooDB FDB000813
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      94 °C TCI T0349
      86-92 °C Alfa Aesar
      89 °C Jean-Claude Bradley Open Melting Point Dataset 1363, 14719
      95.5 °C Jean-Claude Bradley Open Melting Point Dataset 22251
      86-92 °C Alfa Aesar A12424
      92 °C Biosynth Q-200176
      90-94 °C (Literature) LabNetwork LN00201624
      87-89 °C FooDB FDB000813
    • Experimental Boiling Point:

      282-290 °C (Sublimes) Alfa Aesar
      282-290 °C (Sublimes) Alfa Aesar A12424
      282-290 °C / 746 mmHg (282.9552-290.9676 °C / 760 mmHg)
      (Literature) LabNetwork LN00201624
      95-96 °C (Sublimes) FooDB FDB000813
    • Experimental Flash Point:

      286 °C Biosynth Q-200176
    • Experimental Gravity:

      2.55 g/mL Alfa Aesar A12424
      286 g/mL Biosynth Q-200176
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      94 °C TCI
      94 °C TCI T0349
  • Miscellaneous
    • 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
  • 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)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 788.17 mg/L
 Wat Sol (Exper. database match) = 70.00

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

 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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