UNII:PUE9VR0TBW C8H8Br2 structure – Flashcards

Flashcard maker : Robert Lollar

Molecular Formula C8H8Br2
Average mass 263.957 Da
Density 1.8±0.1 g/cm3
Boiling Point 269.8±0.0 °C at 760 mmHg
Flash Point 116.5±21.0 °C
Molar Refractivity 51.3±0.3 cm3
Polarizability 20.3±0.5 10-24cm3
Surface Tension 45.0±3.0 dyne/cm
Molar Volume 149.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      74 °C TCI D1914
      70-74 °C Alfa Aesar
      72 °C Jean-Claude Bradley Open Melting Point Dataset 925
      75 °C Jean-Claude Bradley Open Melting Point Dataset 20883
      70-74 °C Alfa Aesar B24990
      71 °C Biosynth W-100240
    • Experimental Boiling Point:

      139-140 deg C / 15 mm (289.7179-291.0504 °C / 760 mmHg)
      Alfa Aesar
      139-140 °C / 15 mm (289.7179-291.0504 °C / 760 mmHg)
      Alfa Aesar B24990
    • Experimental Flash Point:

      116 °C Biosynth W-100240
    • Experimental Gravity:

      116 g/mL Biosynth W-100240
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      74 °C TCI
      74 °C TCI D1914
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar B24990
      34 Alfa Aesar B24990
      8 Alfa Aesar B24990
      Danger Alfa Aesar B24990
      Danger Biosynth W-100240
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B24990
      GHS05 Biosynth W-100240
      H314 Alfa Aesar B24990
      H314 Biosynth W-100240
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24990
      P280; P305+P351+P338; P310 Biosynth W-100240
  • Gas Chromatography
    • Retention Index (Kovats):

      1421 (estimated with error: 62) NIST Spectra mainlib_107382, replib_193789, replib_227889
    • Retention Index (Normal Alkane):

      1364.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 30812874; 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
      1399.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 30812874; 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

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

Density: 1.8±0.1 g/cm3
Boiling Point: 269.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 116.5±21.0 °C
Index of Refraction: 1.602
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.07
ACD/KOC (pH 5.5): 2962.77
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 497.07
ACD/KOC (pH 7.4): 2962.77
Polar Surface Area: 0 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 149.4±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) = 3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 262.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00461 (Modified Grain method)
 MP (exp database): 75 deg C
 BP (exp database): 133 @ 19 mm Hg deg C
 VP (exp database): 1.06E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0331 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 15.25
 log Kow used: 3.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.05E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.050E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.64 (KowWin est)
 Log Kaw used: -2.367 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.007
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6576
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6958 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5426 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2011
 Biowin6 (MITI Non-Linear Model): 0.0073
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3544
 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): 4.41 Pa (0.0331 mm Hg)
 Log Koa (Koawin est ): 6.007
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.8E-007 
 Octanol/air (Koa) model: 2.49E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.46E-005 
 Mackay model : 5.44E-005 
 Octanol/air (Koa) model: 2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.3811 E-12 cm3/molecule-sec
 Half-Life = 4.492 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 53.904 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.95E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1579
 Log Koc: 3.198 

 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 = 2.107 (BCF = 127.8)
 log Kow used: 3.64 (estimated)

 Volatilization from Water:
 Henry LC: 0.000105 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 10.72 hours
 Half-Life from Model Lake : 253.1 hours (10.55 days)

 Removal In Wastewater Treatment:
 Total removal: 20.54 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 16.04 percent
 Total to Air: 4.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.62 108 1000 
 Water 13.6 900 1000 
 Soil 82.4 1.8e+003 1000 
 Sediment 1.37 8.1e+003 0 
 Persistence Time: 1.01e+003 hr




 

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