Hexachloropropene C3Cl6 structure – Flashcards

Flashcard maker : Kaitlynn Baldwin

C3Cl6 structure
Molecular Formula C3Cl6
Average mass 248.750 Da
Density 1.8±0.1 g/cm3
Boiling Point 209.5±0.0 °C at 760 mmHg
Flash Point 69.9±23.3 °C
Molar Refractivity 44.8±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 42.7±3.0 dyne/cm
Molar Volume 139.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -73 °C Alfa Aesar
      -72.9 °C Jean-Claude Bradley Open Melting Point Dataset 18381
      -73 °C Jean-Claude Bradley Open Melting Point Dataset 7287
      -73 °C Alfa Aesar L07808
    • Experimental Boiling Point:

      209-210 °C Alfa Aesar
      209-210 °C Oxford University Chemical Safety Data (No longer updated) More details
      209-210 °C Alfa Aesar L07808
    • Experimental Gravity:

      20 g/mL Merck Millipore 3466
      20 g/l Merck Millipore 3466, 820631
      1.765 g/mL Alfa Aesar L07808
    • Experimental Refraction Index:

      1.549 Alfa Aesar L07808
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPR-RAT LD50 0.4 mg kg-1 (??) Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-36/37/38 Alfa Aesar L07808
      6.1 Alfa Aesar L07808
      9-23-26-36/37/39-45-60 Alfa Aesar L07808
      Danger Alfa Aesar L07808
      DANGER: POISON, may be fatal if inhaled. Alfa Aesar L07808
      H330-H315-H319-H335 Alfa Aesar L07808
      P260-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar L07808
      Safety glasses, rubber gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar L07808
  • Gas Chromatography
    • Retention Index (Kovats):

      1198 (estimated with error: 72) NIST Spectra mainlib_107737, replib_133591, replib_221509
    • Retention Index (Lee):

      203.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 1888717; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      203.65 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 1888717; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1166 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1888717; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
      1195.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 1888717; 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: 209.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 69.9±23.3 °C
Index of Refraction: 1.554
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4397.83
ACD/KOC (pH 5.5): 14106.63
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4397.83
ACD/KOC (pH 7.4): 14106.63
Polar Surface Area: 0 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 139.6±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) = 4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 186.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -2.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.224 (Mean VP of Antoine & Grain methods)
 MP (exp database): -72.9 deg C
 BP (exp database): 209.5 deg C
 VP (exp database): 2.44E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.403
 log Kow used: 4.38 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 17 mg/L (25 deg C)
 Exper. Ref: OKOUCHI,S ET AL. (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.477 mg/L
 Wat Sol (Exper. database match) = 17.00
 Exper. Ref: OKOUCHI,S ET AL. (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-003 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.70E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.665E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.38 (KowWin est)
 Log Kaw used: -0.716 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.096
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2231
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3983 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7317 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0463
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4139
 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): 32.5 Pa (0.244 mm Hg)
 Log Koa (Koawin est ): 5.096
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.22E-008 
 Octanol/air (Koa) model: 3.06E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.33E-006 
 Mackay model : 7.38E-006 
 Octanol/air (Koa) model: 2.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7742 E-12 cm3/molecule-sec
 Half-Life = 13.815 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.000512 E-17 cm3/molecule-sec
 Half-Life = 2239.432 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 5.35E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 470.8
 Log Koc: 2.673 

 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 = 2.670 (BCF = 467.2)
 log Kow used: 4.38 (estimated)

 Volatilization from Water:
 Henry LC: 0.0047 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.806 hours
 Half-Life from Model Lake : 151.9 hours (6.331 days)

 Removal In Wastewater Treatment:
 Total removal: 77.19 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 38.18 percent
 Total to Air: 38.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.57 330 1000 
 Water 4.1 4.32e+003 1000 
 Soil 88.7 8.64e+003 1000 
 Sediment 4.66 3.89e+004 0 
 Persistence Time: 2.32e+003 hr




 

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