sym-Tetrabromoethane C2H2Br4 structure – Flashcards

Flashcard maker : Ruth Jones

Molecular Formula C2H2Br4
Average mass 345.653 Da
Density 3.0±0.1 g/cm3
Boiling Point 243.5±0.0 °C at 760 mmHg
Flash Point 97.0±13.2 °C
Molar Refractivity 42.2±0.3 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 56.3±3.0 dyne/cm
Molar Volume 115.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      0 °C Oxford University Chemical Safety Data (No longer updated) More details
      0 °C Jean-Claude Bradley Open Melting Point Dataset 14723, 14889, 21161
      -1 °C Biosynth J-503707
    • Experimental Boiling Point:

      118-120 deg C / 15 mm (261.7215-264.3892 °C / 760 mmHg)
      Alfa Aesar
      474 F (245.5556 °C)
      (Decomposes) NIOSH KI8225000
      135 °C Oxford University Chemical Safety Data (No longer updated) More details
      118-120 °C / 15 mm (261.7215-264.3892 °C / 760 mmHg)
      Alfa Aesar A12943
      243.5 °C Biosynth J-503707
    • Experimental Vapor Pressure:

      0.02 mmHg NIOSH KI8225000
    • Experimental Flash Point:

    • Experimental Freezing Point:

      32 F (0 °C)
      NIOSH KI8225000
    • Experimental Gravity:

      2.967 g/mL Alfa Aesar A12943
      97 g/mL Biosynth J-503707
    • Experimental Refraction Index:

      1.637 Alfa Aesar A12943
    • Experimental Solubility:

      0.07% NIOSH KI8225000
  • Miscellaneous
    • Appearance:

      Pale-yellow liquid with a pungent odor similar to camphor or iodoform. [Note: A solid below 32F.] NIOSH KI8225000
      yellowish heavy liquid with odour of camphor and Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1200 mg kg-1, ORL-RBT LD50 400 mg kg-1, SKN-RAT LD50 5250 mg kg-1, IPR-MUS LD50 443 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      24-27-45-61 Alfa Aesar A12943
      26-36-52/53 Alfa Aesar A12943
      6.1 Alfa Aesar A12943
      Danger Alfa Aesar A12943
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12943
      H330-H319-H412 Alfa Aesar A12943
      P260-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar A12943
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Very Toxic/Harmful/Light Sensitive SynQuest 1100-9-29
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI8225000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI8225000
    • Symptoms:

      Irritation eyes, nose; anorexia, nausea; headache; abdominal pain; jaundice; leukocytosis (increased blood leukocytes); central nervous system depression NIOSH KI8225000
    • Target Organs:

      Eyes, respiratory system, liver, central nervous system NIOSH KI8225000
    • Incompatibility:

      Strong caustics; hot iron; reducing metals such as aluminum, magnesium & zinc NIOSH KI8225000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH KI8225000
    • Exposure Limits:

      NIOSH REL : See Appendix D OSHA PEL : TWA 1 ppm (14 mg/m 3 ) NIOSH KI8225000
  • Gas Chromatography
    • Retention Index (Kovats):

      1277 (estimated with error: 62) NIST Spectra mainlib_341366, replib_229884, replib_156055
      1206 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1226 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1245 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 79276; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1265 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 79276; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1268.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 79276; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 3.0±0.1 g/cm3
Boiling Point: 243.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 97.0±13.2 °C
Index of Refraction: 1.654
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.62
ACD/KOC (pH 5.5): 2140.46
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.62
ACD/KOC (pH 7.4): 2140.46
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 115.0±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) = 2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 238.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 37.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0614 (Mean VP of Antoine & Grain methods)
 MP (exp database): 0 deg C
 BP (exp database): 243.5 deg C
 VP (exp database): 2.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 43.66
 log Kow used: 2.55 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 678 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 285.43 mg/L
 Wat Sol (Exper. database match) = 678.00
 Exper. Ref: HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.72E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.40E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.396E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.55 (KowWin est)
 Log Kaw used: -3.242 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.792
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3983
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5511 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4906 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0305
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.9407
 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): 2.67 Pa (0.02 mm Hg)
 Log Koa (Koawin est ): 5.792
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.13E-006 
 Octanol/air (Koa) model: 1.52E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.06E-005 
 Mackay model : 9E-005 
 Octanol/air (Koa) model: 1.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1399 E-12 cm3/molecule-sec
 Half-Life = 76.439 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.064E+003 L/mol-sec
 Kb Half-Life at pH 8: 3.770 minutes
 Kb Half-Life at pH 7: 37.697 minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.264 (BCF = 18.36)
 log Kow used: 2.55 (estimated)

 Volatilization from Water:
 Henry LC: 1.4E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 79.65 hours (3.319 days)
 Half-Life from Model Lake : 1025 hours (42.7 days)

 Removal In Wastewater Treatment:
 Total removal: 3.99 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.13 percent
 Total to Air: 0.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.62 1.83e+003 1000 
 Water 21.8 900 1000 
 Soil 74.4 1.8e+003 1000 
 Sediment 0.196 8.1e+003 0 
 Persistence Time: 954 hr




 

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