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3,5-Dichlorobiphenyl C12H8Cl2 structure – Flashcards

Flashcard maker : Brooke Sharp

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₂H₈Cl₂
Average mass	223.098 Da
Density	1.2±0.1 g/cm³
Boiling Point	323.7±22.0 °C at 760 mmHg
Flash Point	149.7±15.9 °C
Molar Refractivity	60.6±0.3 cm³
Polarizability	24.0±0.5 10^-24cm³
Surface Tension	41.1±3.0 dyne/cm
Molar Volume	178.6±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Gas Chromatography

Retention Index (Kovats):

1727 (estimated with error: 72) NIST Spectra mainlib_80760, replib_326720

1694 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 27 m; Column type: Capillary; Start T: 150 C; CAS no: 34883415; Active phase: OV-101; Data type: Kovats RI; Authors: Zell, M.; Neu, H.J.; Ballschmiter, K., Identifizierung der PCB-Komponenten durch retentionsindexvergleich nach kapillar-gaschromatographie, Chemosphere, 2/3, 1977, 69-76.) NIST Spectra nist ri

1695 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 27 m; Column type: Capillary; Start T: 150 C; CAS no: 34883415; Active phase: OV-101; Data type: Kovats RI; Authors: Zell, M.; Neu, H.J.; Ballschmiter, K., Identifizierung der PCB-Komponenten durch retentionsindexvergleich nach kapillar-gaschromatographie, Chemosphere, 2/3, 1977, 69-76.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1688 (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: 34883415; 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

1748 (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: 34883415; 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

1716.3 (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: 34883415; 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

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

Density:	1.2±0.1 g/cm³
Boiling Point:	323.7±22.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	54.3±3.0 kJ/mol
Flash Point:	149.7±15.9 °C
Index of Refraction:	1.594
Molar Refractivity:	60.6±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	1

ACD/LogP:	5.12
ACD/LogD (pH 5.5):	5.19
ACD/BCF (pH 5.5):	5164.71
ACD/KOC (pH 5.5):	15826.72
ACD/LogD (pH 7.4):	5.19
ACD/BCF (pH 7.4):	5164.71
ACD/KOC (pH 7.4):	15826.72
Polar Surface Area:	0 Å²
Polarizability:	24.0±0.5 10^-24cm³
Surface Tension:	41.1±3.0 dyne/cm
Molar Volume:	178.6±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) = 5.05
 Log Kow (Exper. database match) = 5.41
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 320.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 81.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000191 (Modified Grain method)
 Subcooled liquid VP: 0.000659 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): 0.7946
 log Kow used: 5.41 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.59619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.27E-004 atm-m3/mole
 Group Method: 3.08E-004 atm-m3/mole
 Exper Database: 2.20E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.056E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.41 (exp database)
 Log Kaw used: -2.046 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.456
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4046
 Biowin2 (Non-Linear Model) : 0.0838
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3150 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2001 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1265
 Biowin6 (MITI Non-Linear Model): 0.0325
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5137
 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): 0.0879 Pa (0.000659 mm Hg)
 Log Koa (Koawin est ): 7.456
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.41E-005 
 Octanol/air (Koa) model: 7.01E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00123 
 Mackay model : 0.00272 
 Octanol/air (Koa) model: 0.000561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4537 E-12 cm3/molecule-sec
 Half-Life = 3.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.163 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00198 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.64E+004
 Log Koc: 4.215 

 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 = 4.086 (BCF = 1.218e+004)
 log Kow used: 5.41 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00022 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.499 hours
 Half-Life from Model Lake : 185.2 hours (7.718 days)

 Removal In Wastewater Treatment:
 Total removal: 87.25 percent
 Total biodegradation: 0.73 percent
 Total sludge adsorption: 85.75 percent
 Total to Air: 0.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.31 61.1 1000 
 Water 6.6 900 1000 
 Soil 56.6 1.8e+003 1000 
 Sediment 35.5 8.1e+003 0 
 Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site

3,5-Dichlorobiphenyl C12H8Cl2 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

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