1,2,4-Tribromobenzene C6H3Br3 structure

Flashcard maker : Lily Taylor

C6H3Br3 structure
Molecular Formula C6H3Br3
Average mass 314.800 Da
Density 2.3±0.1 g/cm3
Boiling Point 277.3±20.0 °C at 760 mmHg
Flash Point 120.0±16.5 °C
Molar Refractivity 49.3±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 45.7±3.0 dyne/cm
Molar Volume 138.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      41-43 °C Alfa Aesar
      42 °C Jean-Claude Bradley Open Melting Point Dataset 707
      44.5 °C Jean-Claude Bradley Open Melting Point Dataset 19220
      43 °C Jean-Claude Bradley Open Melting Point Dataset 14716, 27451, 27452, 27453
      44 °C Jean-Claude Bradley Open Melting Point Dataset 27451, 27452, 27453
      41-43 °C Alfa Aesar B23778
    • Experimental Boiling Point:

      274-276 °C Alfa Aesar
      274-276 °C Alfa Aesar B23778
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar B23778
    • Experimental Refraction Index:

      110 Alfa Aesar B23778
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B23778
      36/38 Alfa Aesar B23778
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23778
      H315-H319 Alfa Aesar B23778
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar B23778
      Warning Alfa Aesar B23778
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23778
  • Gas Chromatography
    • Retention Index (Kovats):

      1640 (estimated with error: 62) NIST Spectra mainlib_118919, replib_107315, replib_236702

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

Density: 2.3±0.1 g/cm3
Boiling Point: 277.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 120.0±16.5 °C
Index of Refraction: 1.634
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1498.63
ACD/KOC (pH 5.5): 6527.70
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1498.63
ACD/KOC (pH 7.4): 6527.70
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 138.0±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) = 4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 65.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00484 (Modified Grain method)
 MP (exp database): 44.5 deg C
 BP (exp database): 275 deg C
 Subcooled liquid VP: 0.00728 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): 1.047
 log Kow used: 4.66 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.9 mg/L (25 deg C)
 Exper. Ref: SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 26.387 mg/L
 Wat Sol (Exper. database match) = 4.90
 Exper. Ref: SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.41E-004 atm-m3/mole
 Group Method: 3.88E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.915E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.66 (KowWin est)
 Log Kaw used: -1.856 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.516
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2667
 Biowin2 (Non-Linear Model) : 0.0015
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0955 (months )
 Biowin4 (Primary Survey Model) : 2.9330 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3006
 Biowin6 (MITI Non-Linear Model): 0.1551
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5498
 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): 0.971 Pa (0.00728 mm Hg)
 Log Koa (Koawin est ): 6.516
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.09E-006 
 Octanol/air (Koa) model: 8.05E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000112 
 Mackay model : 0.000247 
 Octanol/air (Koa) model: 6.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2215 E-12 cm3/molecule-sec
 Half-Life = 48.297 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 717.6
 Log Koc: 2.856 

 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 = 2.891 (BCF = 777.2)
 log Kow used: 4.66 (estimated)

 Volatilization from Water:
 Henry LC: 0.000388 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.488 hours
 Half-Life from Model Lake : 197.7 hours (8.239 days)

 Removal In Wastewater Treatment:
 Total removal: 67.06 percent
 Total biodegradation: 0.54 percent
 Total sludge adsorption: 61.38 percent
 Total to Air: 5.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.77 1.16e+003 1000 
 Water 6.63 1.44e+003 1000 
 Soil 81.1 2.88e+003 1000 
 Sediment 9.46 1.3e+004 0 
 Persistence Time: 1.68e+003 hr




 

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