Dibromodifluoromethane CBr2F2 structure

Flashcard maker : Henry Lowe

Molecular Formula CBr2F2
Average mass 209.816 Da
Density 2.5±0.1 g/cm3
Boiling Point 26.4±8.0 °C at 760 mmHg
Flash Point -30.3±18.4 °C
Molar Refractivity 22.4±0.3 cm3
Polarizability 8.9±0.5 10-24cm3
Surface Tension 28.5±3.0 dyne/cm
Molar Volume 82.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -141 °C SynQuest
      -141 °C Manchester Organics
      [S24688]
      -110.1 °C Jean-Claude Bradley Open Melting Point Dataset 21282
      -141 °C SynQuest 52027, 1100-A-02
    • Experimental Boiling Point:

      25 °C Manchester Organics
      [S24688]
      76 F (24.4444 °C)
      NIOSH PA7525000
      24.5 °C SynQuest 52027, 1100-A-02
    • Experimental Ionization Potent:

      11.07 Ev NIOSH PA7525000
    • Experimental Vapor Pressure:

      620 mmHg NIOSH PA7525000
      623 mmHg SynQuest
      623 °C SynQuest 52027
      623 mmHg SynQuest 52027, 1100-A-02
    • Experimental Flash Point:

    • Experimental Freezing Point:

      -231 F (-146.1111 °C)
      NIOSH PA7525000
    • Experimental Gravity:

      15 g/mL SynQuest 1100-A-02
      2.462 g/mL SynQuest 1100-A-02
    • Experimental Refraction Index:

      1.4016 SynQuest 52027, 1100-A-02
    • Experimental Solubility:

      Insoluble NIOSH PA7525000
  • Miscellaneous
    • Appearance:

      Colorless, heavy liquid or gas (above 76F) with a characteristic odor. NIOSH PA7525000
    • Safety:

      59 SynQuest 1100-A-02, 52027
      Dangerous for the ozone layer SynQuest 1100-A-02, 52027
      Irritant SynQuest 1100-A-02
      S9,S15,S23,S34/35,S36/37/39,S45,S61 SynQuest 1100-A-02, 52027
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PA7525000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH PA7525000
    • Symptoms:

      In animals: irritation respiratory system; central nervous system symptoms; liver damage NIOSH PA7525000
    • Target Organs:

      respiratory system, central nervous system, liver NIOSH PA7525000
    • Incompatibility:

      Chemically-active metals such as sodium, potassium, calcium, powdered aluminum, zinc & magnesium NIOSH PA7525000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: No recommendation Remove: When wet or contaminated Change: No recommendation NIOSH PA7525000
    • Exposure Limits:

      NIOSH REL : TWA 100 ppm (860 mg/m 3 ) OSHA PEL : TWA 100 ppm (860 mg/m 3 ) NIOSH PA7525000
  • Gas Chromatography
    • Retention Index (Kovats):

      481.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 75616; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      477 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 75616; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri

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

Density: 2.5±0.1 g/cm3
Boiling Point: 26.4±8.0 °C at 760 mmHg
Vapour Pressure: 723.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.1±3.0 kJ/mol
Flash Point: -30.3±18.4 °C
Index of Refraction: 1.457
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.74
ACD/KOC (pH 5.5): 476.86
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.74
ACD/KOC (pH 7.4): 476.86
Polar Surface Area: 0 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 82.3±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) = 1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 88.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): -55.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 760 (Mean VP of Antoine & Grain methods)
 MP (exp database): -110.1 deg C
 BP (exp database): 25 deg C
 VP (exp database): 8.20E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 139.7
 log Kow used: 1.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1163.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.08E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.502E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.99 (KowWin est)
 Log Kaw used: 0.100 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.890
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3714
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5813 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4623 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3838
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2200
 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): 1.09E+005 Pa (820 mm Hg)
 Log Koa (Koawin est ): 1.890
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.74E-011 
 Octanol/air (Koa) model: 1.91E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.91E-010 
 Mackay model : 2.2E-009 
 Octanol/air (Koa) model: 1.52E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.59E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 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 = 0.836 (BCF = 6.851)
 log Kow used: 1.99 (estimated)

 Volatilization from Water:
 Henry LC: 0.0308 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.506 hours
 Half-Life from Model Lake : 137.9 hours (5.745 days)

 Removal In Wastewater Treatment:
 Total removal: 92.30 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.61 percent
 Total to Air: 91.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 50.9 1e+005 1000 
 Water 46.6 900 1000 
 Soil 2.37 1.8e+003 1000 
 Sediment 0.178 8.1e+003 0 
 Persistence Time: 169 hr




 

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