Pentabromophenol C6HBr5O structure

Flashcard maker : Isabel Padilla

C6HBr5O structure
Molecular Formula C6HBr5O
Average mass 488.591 Da
Density 2.9┬▒0.1 g/cm3
Boiling Point 352.3┬▒37.0 °C at 760 mmHg
Flash Point 166.9┬▒26.5 °C
Molar Refractivity 66.6┬▒0.3 cm3
Polarizability 26.4┬▒0.5 10-24cm3
Surface Tension 62.6┬▒3.0 dyne/cm
Molar Volume 168.8┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      230 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      230 ┬░C Jean-Claude Bradley Open Melting Point Dataset 16052
      229.5 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19297
      226 ┬░C Jean-Claude Bradley Open Melting Point Dataset 8220
      223-226 ┬░C / 230 mmHg Matrix Scientific
      223-226 ┬░C / 230 mmHg Matrix Scientific 087190
    • Experimental Boiling Point:

      352 ┬░C (Sublimes) Matrix Scientific
      352 ┬░C (Sublimes) Matrix Scientific 087190
    • Experimental Gravity:

      2.894 g/mL Matrix Scientific 087190
  • Miscellaneous
    • Appearance:

      light brown powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      IRRITANT Matrix Scientific 087190
      Safety glasses, gloves, good ventilation. Do not release into theenvironment. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar A11212
  • Gas Chromatography
    • Retention Index (Kovats):

      2500 (estimated with error: 89) NIST Spectra mainlib_233601, replib_70778, replib_290590

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

Density: 2.9┬▒0.1 g/cm3
Boiling Point: 352.3┬▒37.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1┬▒3.0 kJ/mol
Flash Point: 166.9┬▒26.5 °C
Index of Refraction: 1.719
Molar Refractivity: 66.6┬▒0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 2258.20
ACD/KOC (pH 5.5): 4247.44
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 50.88
ACD/KOC (pH 7.4): 95.71
Polar Surface Area: 20 Å2
Polarizability: 26.4┬▒0.5 10-24cm3
Surface Tension: 62.6┬▒3.0 dyne/cm
Molar Volume: 168.8┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 374.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 154.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.08E-008 (Modified Grain method)
 MP (exp database): 229.5 deg C
 Subcooled liquid VP: 8E-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): 0.02605
 log Kow used: 5.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 33.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.63E-009 atm-m3/mole
 Group Method: 8.29E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.96 (KowWin est)
 Log Kaw used: -6.638 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.598
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0790
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4958 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4150 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1567
 Biowin6 (MITI Non-Linear Model): 0.0271
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9168
 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): 0.00107 Pa (8E-006 mm Hg)
 Log Koa (Koawin est ): 12.598
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00281 
 Octanol/air (Koa) model: 0.973 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0922 
 Mackay model : 0.184 
 Octanol/air (Koa) model: 0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4510 E-12 cm3/molecule-sec
 Half-Life = 23.718 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): 0.138 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3380
 Log Koc: 3.529 

 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 = 3.491 (BCF = 3100)
 log Kow used: 5.96 (estimated)

 Volatilization from Water:
 Henry LC: 8.29E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.561E+005 hours (6505 days)
 Half-Life from Model Lake : 1.703E+006 hours (7.097E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 91.98 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.21 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 0.0147 569 1000 
 Water 1.26 4.32e+003 1000 
 Soil 60.7 8.64e+003 1000 
 Sediment 38 3.89e+004 0 
 Persistence Time: 1.26e+004 hr


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