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Home Page Flashcards Chlorotrifluoroethene C2ClF3 structure - Flashcards

Chlorotrifluoroethene C2ClF3 structure – Flashcards

Flashcard maker : Kenneth McQuaid

Molecular Formula C2ClF3
Average mass 116.470 Da
Density 1.4±0.1 g/cm3
Boiling Point -23.5±30.0 °C at 760 mmHg
Flash Point -43.1±16.5 °C
Molar Refractivity 16.4±0.3 cm3
Polarizability 6.5±0.5 10-24cm3
Surface Tension 13.5±3.0 dyne/cm
Molar Volume 82.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -158.2 °C SynQuest
      -129 °C SynQuest
      -158 °C Jean-Claude Bradley Open Melting Point Dataset 21157
      -129 °C SynQuest 22483, 55845, 80717, 6734, 1100-6-33, 1100-6-42, 1100-6-45
      -158.2 °C SynQuest 22483, 55845, 80717, 6734, 1300-6-01

    • Experimental Boiling Point:

      -28 °C Manchester Organics
      [N24662]
      132 °C SynQuest 1100-6-33, 1100-6-42, 1100-6-45
      -27 °C SynQuest 22483, 55845, 80717, 6734, 1300-6-01

    • Experimental Vapor Pressure:

      70 mmHg SynQuest
      70 °C SynQuest 22483, 55845, 80717, 6734
      10 mmHg SynQuest 1100-6-33, 1100-6-42, 1100-6-45
      70 mmHg SynQuest 22483, 55845, 80717, 6734, 1300-6-01

    • Experimental Flash Point:

    • Experimental Gravity:

      37.8 g/mL SynQuest 1100-6-33, 1100-6-42, 1100-6-45
      20 g/mL SynQuest 1300-6-01
      1.71 g/mL SynQuest 1100-6-33, 1100-6-42, 1100-6-45
      1.305 g/mL SynQuest 1300-6-01

    • Experimental Refraction Index:

      1.383 SynQuest 22483, 55845, 80717, 6734, 1100-6-33, 1100-6-42, 1100-6-45
  • Miscellaneous

    • Safety:

      Extremely Flammable/Toxic SynQuest 22483, 55845, 1300-6-01, 6734, 80717
      Irritant SynQuest 1100-6-33, 22483, 1100-6-42, 55845, 6734, 1100-6-45, 80717
      R12,R23/25,R36/37/38 SynQuest 22483, 55845, 1300-6-01, 6734, 80717
      R36/37/38 SynQuest 1100-6-33, 22483, 1100-6-42, 55845, 6734, 1100-6-45, 80717
      S16,S23,S24/25,S36/37,S38,S45 SynQuest 22483, 55845, 1300-6-01, 6734, 80717
      S23,S24/25,S36/37/39,S45 SynQuest 1100-6-33, 22483, 1100-6-42, 55845, 6734, 1100-6-45, 80717
  • Gas Chromatography

    • Retention Index (Kovats):

      277 (estimated with error: 89) NIST Spectra mainlib_1996, replib_20387

    • Retention Index (Normal Alkane):

      294 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 79389; Active phase: Porapack Q; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices, J. Ecol. Chem. (Rus.), 13(1), 2004, 22-28.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: -23.5±30.0 °C at 760 mmHg
Vapour Pressure: 3938.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.0±3.0 kJ/mol
Flash Point: -43.1±16.5 °C
Index of Refraction: 1.321
Molar Refractivity: 16.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.22
ACD/KOC (pH 5.5): 299.43
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.22
ACD/KOC (pH 7.4): 299.43
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 13.5±3.0 dyne/cm
Molar Volume: 82.5±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) = 1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 7.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -135.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.19E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -158 deg C
 BP (exp database): -27.8 deg C
 VP (exp database): 4.59E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4013
 log Kow used: 1.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.11E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.902E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.65 (KowWin est)
 Log Kaw used: 1.104 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.546
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5807
 Biowin2 (Non-Linear Model) : 0.3780
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7686 (weeks )
 Biowin4 (Primary Survey Model) : 3.5791 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4189
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8214
 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): 6.12E+005 Pa (4.59E+003 mm Hg)
 Log Koa (Koawin est ): 0.546
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.9E-012 
 Octanol/air (Koa) model: 8.63E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.77E-010 
 Mackay model : 3.92E-010 
 Octanol/air (Koa) model: 6.9E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2139 E-12 cm3/molecule-sec
 Half-Life = 49.998 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.001602 E-17 cm3/molecule-sec
 Half-Life = 715.534 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.85E-010 (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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.572 (BCF = 3.733)
 log Kow used: 1.65 (estimated)

 Volatilization from Water:
 Henry LC: 0.311 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.103 hours
 Half-Life from Model Lake : 102.5 hours (4.272 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.18 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.36 percent
 Total to Air: 98.79 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 31.2 36.6 1000 
 Water 67.7 360 1000 
 Soil 0.95 720 1000 
 Sediment 0.176 3.24e+003 0 
 Persistence Time: 90.8 hr

Click to predict properties on the Chemicalize site

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