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Home Page Flashcards 3,3',4,4',5,5'-Hexachlorobiphenyl C12H4Cl6 structure - Flashcards

3,3′,4,4′,5,5′-Hexachlorobiphenyl C12H4Cl6 structure – Flashcards

Flashcard maker : Kieran Carr

Molecular Formula C12H4Cl6
Average mass 360.878 Da
Density 1.6±0.1 g/cm3
Boiling Point 436.6±40.0 °C at 760 mmHg
Flash Point 223.1±24.7 °C
Molar Refractivity 80.2±0.3 cm3
Polarizability 31.8±0.5 10-24cm3
Surface Tension 48.0±3.0 dyne/cm
Molar Volume 226.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography

    • Retention Index (Kovats):

      2447 (estimated with error: 72) NIST Spectra mainlib_334768, replib_80752

    • Retention Index (Normal Alkane):

      2479 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 130 C; End T: 280 C; CAS no: 32774166; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nakano, T.; Tsuji, M.; Okuno, T., Analytical methods for PCB using GC/ECD and GC/MS with capillary column, Report of the Environmental Science Institute of Hyoho Prefecture, 19, 1987, 57-62.) NIST Spectra nist ri
      2515.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =; 15C/min =;180C(10min) =; 5C/min =;280C(10min); CAS no: 32774166; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Popp, P.; Keil, P.; Montero, L.; Ruckert, M., Optimized method for the determination of 25 polychlorinated biphenyls in water samples using stir bar sorptive extraction followed by thermodesorption-gas chromatography/mass spectrometry, J. Chromatogr. A, 1071, 2005, 155-162.) NIST Spectra nist ri
      2523 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =;3C/min =;175C (4min) =; 3C/min =; 240C =; 7C/min=;320C(10min); CAS no: 32774166; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2520.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 75 0C (2 min) ^ 15 0C/min -; 150 0C ^ 1.2 0C/min -; 300 0C; CAS no: 32774166; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 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
      2567.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 240 C; CAS no: 32774166; Active phase: SE-54; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Castello, G.; Testini, G., Gas chromatographic retention index system for polychlorinated biphenyls: Possibilities and limitations, J. Chromatogr. A, 787, 1997, 215-225.) NIST Spectra nist ri
      2521 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 50 m; Column type: Capillary; Description: 90 0C (3) ^ 30 0C/min -; 215 0C (40) ^ 5 0C/min -; 270 0C (22); CAS no: 32774166; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: de Boer, J.; Dao, Q.T.; van Dortmond, R., Retention times of fifty one chlorobiphenyl congeners on seven narrow bore capillary columns coated with different stationary phases, J. Hi. Res. Chromatogr., 15, 1992, 249-255.) NIST Spectra nist ri
      2546.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 255 C; CAS no: 32774166; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schwartz, T.F.; Stalling, D.L., Chemometric comparison of polychlorinated biphenyl residues and toxicologically active polychlorinated biphenyl congeners in the eggs of Forster’s terns (Sterna fosteri), Arch. Environ. Contam. Toxicol., 20, 1991, 183-199.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 436.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 223.1±24.7 °C
Index of Refraction: 1.627
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 162898.08
ACD/KOC (pH 5.5): 187182.78
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 162898.08
ACD/KOC (pH 7.4): 187182.78
Polar Surface Area: 0 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 226.4±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) = 7.62
 Log Kow (Exper. database match) = 7.41
 Exper. Ref: DeBruijn,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 396.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 146.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.81E-007 (Modified Grain method)
 Subcooled liquid VP: 9.89E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0025
 log Kow used: 7.41 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.00051 mg/L (25 deg C)
 Exper. Ref: PATIL,GS (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0016469 mg/L
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: PATIL,GS (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.85E-005 atm-m3/mole
 Group Method: 1.62E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.104E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.41 (exp database)
 Log Kaw used: -2.553 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.963
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5188
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.1621 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.3350 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2916
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9593
 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): 0.00132 Pa (9.89E-006 mm Hg)
 Log Koa (Koawin est ): 9.963
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00228 
 Octanol/air (Koa) model: 0.00225 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0759 
 Mackay model : 0.154 
 Octanol/air (Koa) model: 0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3040 E-12 cm3/molecule-sec
 Half-Life = 35.186 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.225E+005
 Log Koc: 5.088 

 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 = 4.868 (BCF = 7.384e+004)
 log Kow used: 7.41 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.804 hours
 Half-Life from Model Lake : 255.3 hours (10.64 days)

 Removal In Wastewater Treatment:
 Total removal: 93.96 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.18 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.214 845 1000 
 Water 0.745 4.32e+003 1000 
 Soil 42.8 8.64e+003 1000 
 Sediment 56.3 3.89e+004 0 
 Persistence Time: 1.14e+004 hr

Click to predict properties on the Chemicalize site

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