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Home Page Flashcards 2,2',4,5,5'-PCB C12H5Cl5 structure - Flashcards

2,2′,4,5,5′-PCB C12H5Cl5 structure – Flashcards

Flashcard maker : Ben Russell

Molecular Formula C12H5Cl5
Average mass 326.433 Da
Density 1.5±0.1 g/cm3
Boiling Point 371.0±37.0 °C at 760 mmHg
Flash Point 177.8±23.9 °C
Molar Refractivity 75.3±0.3 cm3
Polarizability 29.9±0.5 10-24cm3
Surface Tension 46.5±3.0 dyne/cm
Molar Volume 214.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      77 °C Jean-Claude Bradley Open Melting Point Dataset 28379
  • Gas Chromatography

    • Retention Index (Kovats):

      2267 (estimated with error: 72) NIST Spectra mainlib_80777, replib_154521, replib_326657

    • Retention Index (Normal Alkane):

      2130 (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: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 37680732; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236.) NIST Spectra nist ri
      2117.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.5 min) ^ 30 C/min -> 180 C ^ 10 C/min -> 275 C (15 min); CAS no: 37680732; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dabrowski, L.; Giergielewicz-Mozajska, H.; Biziuk, M.; Gaca, J.; Namiesnik, J., Some aspects of the analysis of environmental pollutants in sediments using pressurized liquid extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 957, 2002, 59-67.) NIST Spectra nist ri
      2111.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ^ 8 0C/min -> 120 0C ^ 5 0C/min -> 260 0C ^ 10 0C -> 280 0C (10 min); CAS no: 37680732; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Xue, X.Y.; Zhang, Q.; Liang, X.M.; Oxynos, K.; Kettrup, A.; Lu, P.C., Computer-assisted automatic peak recognition and result evaluation for analysis of chlorinated hydrocarbons in environmental samples, J. Chromatogr. A, 957, 2002, 37-44.) NIST Spectra nist ri
      2127.5 (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: 37680732; 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
      2111.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 37680732; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2106 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 90 0C (4 min) ^ 18 0C/min -> 180 0C (1 min) ^ 0.9 0C/min -> 200 0C (1 min) ^ 1.5 0C/min -> 270 0C (15 min); CAS no: 37680732; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najam, A.R.; Korver, M.P.; Williams, C.C.; Burse, V.W.; Needham, L.L., Analysis of a mixture of polychlorinated biphenyls and chlorinated pesticides in human serum by column fractionation and dual-column capillary gas chromatography with electron capture detection, J. AOAC Int., 82(1), 1999, 177-185.) NIST Spectra nist ri
      2094.6 (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: 37680732; 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
      2093.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 90 C; End T: 270 C; End time: 5 min; Start time: 3 min; CAS no: 37680732; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Morosini, M.; Ballschmiter, K., 2,4,6-Trichlorophenyl alkyl ethers as retention index markers in capillary gas chromatography with electron-capture and mass spectrometric detection, Anal. Chim. Acta., 286, 1994, 451-456.) NIST Spectra nist ri
      2116.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 37680732; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
      2105 (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: 37680732; 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
      2114.5 (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: 37680732; 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
      2132 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -; 250 0C; CAS no: 37680732; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515.) NIST Spectra nist ri
      2134 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -; 250 0C; CAS no: 37680732; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; Start T: 180 C; CAS no: 37680732; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31.) NIST Spectra nist ri
      2135 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; Start T: 180 C; CAS no: 37680732; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31.) NIST Spectra nist ri

    • Retention Index (Linear):

      2082.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 100 C; End T: 240 C; CAS no: 37680732; Active phase: DB-5; Data type: Linear RI; Authors: Castello, G.; Testini, G., Determination of retention indices of polychlorobiphenyls by using other compounds detectable by electron-capture detection or selected polychlorobiphenyls as the reference series, J. Chromatogr. A, 741, 1996, 241-249.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 371.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 177.8±23.9 °C
Index of Refraction: 1.620
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30962.30
ACD/KOC (pH 5.5): 57032.52
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30962.30
ACD/KOC (pH 7.4): 57032.52
Polar Surface Area: 0 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 214.5±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) = 6.98
 Log Kow (Exper. database match) = 6.80
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 378.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 134.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.22E-006 (Modified Grain method)
 VP (exp database): 2.52E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000306 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.01337
 log Kow used: 6.80 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0154 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0073282 mg/L
 Wat Sol (Exper. database match) = 0.02
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.24E-005 atm-m3/mole
 Group Method: 1.90E-004 atm-m3/mole
 Exper Database: 9.00E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.132E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.80 (exp database)
 Log Kaw used: -2.434 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.234
 Log Koa (experimental database): 9.060

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3200
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4448 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.5501 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1871
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6524
 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): 0.0408 Pa (0.000306 mm Hg)
 Log Koa (Exp database): 9.060
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.35E-005 
 Octanol/air (Koa) model: 0.000282 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00265 
 Mackay model : 0.00585 
 Octanol/air (Koa) model: 0.022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3348 E-12 cm3/molecule-sec
 Half-Life = 31.947 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.41E+004
 Log Koc: 4.870 

 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 = 5.156 (BCF = 1.432e+005)
 log Kow used: 6.80 (expkow database)

 Volatilization from Water:
 Henry LC: 9E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 13.6 hours
 Half-Life from Model Lake : 299.8 hours (12.49 days)

 Removal In Wastewater Treatment:
 Total removal: 93.74 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.94 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.266 767 1000 
 Water 0.877 4.32e+003 1000 
 Soil 42.2 8.64e+003 1000 
 Sediment 56.6 3.89e+004 0 
 Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site

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