vinyl chloride C2H3Cl structure

Flashcard maker : Michael Seabolt

Molecular Formula C2H3Cl
Average mass 62.498 Da
Density 0.9±0.1 g/cm3
Boiling Point -10.5±9.0 °C at 760 mmHg
Flash Point -56.0±14.1 °C
Molar Refractivity 15.9±0.3 cm3
Polarizability 6.3±0.5 10-24cm3
Surface Tension 17.5±3.0 dyne/cm
Molar Volume 68.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -153.7 °C Oxford University Chemical Safety Data (No longer updated) More details
      -153.7 °C Jean-Claude Bradley Open Melting Point Dataset 15665, 21314
      -153.8 °C SynQuest 1300-5-05
    • Experimental Boiling Point:

      7 F (-13.8889 °C)
      NIOSH KU9625000
      -13.9 °C Oxford University Chemical Safety Data (No longer updated) More details
      -13.4 °C SynQuest 1300-5-05
    • Experimental Ionization Potent:

      9.99 Ev NIOSH KU9625000
    • Experimental Vapor Pressure:

      3.3 atm (2508 mmHg)
      NIOSH KU9625000
      2.524 mmHg SynQuest 1300-5-05
    • Experimental Flash Point:

      -61 °C Oxford University Chemical Safety Data (No longer updated) More details
      -61 °C SynQuest 1300-5-05
    • Experimental Freezing Point:

      -256 F (-160 °C)
      NIOSH KU9625000
    • Experimental Gravity:

      25 g/mL SynQuest 1300-5-05
      0.911 g/mL SynQuest 1300-5-05
    • Experimental Refraction Index:

      1.37 SynQuest 1300-5-05
  • Miscellaneous
    • Appearance:

      Colorless gas or liquid (below 7F) with a pleasant odor at high concentrations. [Note: Shipped as a liquefied compressed gas.] NIOSH KU9625000
      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be light sensitive. May undergo autopolymerization.Incompatible with strong oxidizing agents,chemically active metals, copper. Highly flammable. Severe explosion risk at concentrations
      of around 3%. It is reported that “large fires of this material arepractically inextinguishable”. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      R12,R45 SynQuest 1300-5-05
      S45,S53 SynQuest 1300-5-05
      Safety glasses, good ventilation. Handle as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH KU9625000
    • Exposure Routes:

      inhalation, skin, and/or eye contact (liquid) NIOSH KU9625000
    • Symptoms:

      Lassitude (weakness, exhaustion); abdominal pain, gastrointestinal bleeding; enlarged liver; pallor or cyanosis of extremities; liquid: frostbite; [potential occupational carcinogen] NIOSH KU9625000
    • Target Organs:

      Liver, central nervous system, blood, respiratory system, lymphatic system Cancer Site [liver cancer] NIOSH KU9625000
    • Incompatibility:

      Copper, oxidizers, aluminum, peroxides, iron, steel [Note: Polymerizes in air, sunlight, or heat unless stabilized by inhibitors such as phenol. Attacks iron & steel in presence of moisture.] NIOSH KU9625000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Frostbite wash NIOSH KU9625000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1017] TWA 1 ppm C 5 ppm [15-minute] NIOSH KU9625000
  • Gas Chromatography
    • Retention Index (Kovats):

      386 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75014; Active phase: OV-1; Phase thickness: 0.96 um; Data type: Kovats RI; Authors: Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 18, 1995, 343-347.) NIST Spectra mainlib_35018, replib_183, nist ri
      362 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 75014; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      363 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 75014; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      364 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 75014; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      366 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 75014; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      603 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75014; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.54 um; Data type: Kovats RI; Authors: Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 18, 1995, 343-347.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      366 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75014; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      378 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 75014; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      358.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 75014; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      353 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75014; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      372.3 (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: 75014; 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
      355 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 75014; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      505 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75014; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: -10.5±9.0 °C at 760 mmHg
Vapour Pressure: 2579.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.0±3.0 kJ/mol
Flash Point: -56.0±14.1 °C
Index of Refraction: 1.384
Molar Refractivity: 15.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.95
ACD/KOC (pH 5.5): 167.04
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.95
ACD/KOC (pH 7.4): 167.04
Polar Surface Area: 0 Å2
Polarizability: 6.3±0.5 10-24cm3
Surface Tension: 17.5±3.0 dyne/cm
Molar Volume: 68.0±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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 3.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -122.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.72E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -153.7 deg C
 BP (exp database): -13.3 deg C
 VP (exp database): 2.98E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5631
 log Kow used: 1.62 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8800 mg/L (25 deg C)
 Exper. Ref: DELASSUS,PT & SCHMIDT,DD (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4120.2 mg/L
 Wat Sol (Exper. database match) = 8800.00
 Exper. Ref: DELASSUS,PT & SCHMIDT,DD (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.44E-002 atm-m3/mole
 Group Method: 5.60E-002 atm-m3/mole
 Exper Database: 2.78E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.110E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: 0.056 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.564
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6064
 Biowin2 (Non-Linear Model) : 0.5667
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8879 (weeks )
 Biowin4 (Primary Survey Model) : 3.6570 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5459
 Biowin6 (MITI Non-Linear Model): 0.5418
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6009
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.97E+005 Pa (2.98E+003 mm Hg)
 Log Koa (Koawin est ): 1.564
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.55E-012 
 Octanol/air (Koa) model: 8.99E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.73E-010 
 Mackay model : 6.04E-010 
 Octanol/air (Koa) model: 7.2E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5230 E-12 cm3/molecule-sec
 Half-Life = 1.937 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.240 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec
 Half-Life = 45.794 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.38E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.550 (BCF = 3.548)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 0.0278 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8234 hours (49.40 min)
 Half-Life from Model Lake : 75.27 hours (3.136 days)

 Removal In Wastewater Treatment:
 Total removal: 91.54 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.48 percent
 Total to Air: 91.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 30 35.7 1000 
 Water 66.8 360 1000 
 Soil 2.95 720 1000 
 Sediment 0.17 3.24e+003 0 
 Persistence Time: 92.5 hr




 

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