Home Page Flashcards 4-Chlorobiphenyl C12H9Cl structure - Flashcards

4-Chlorobiphenyl C12H9Cl structure – Flashcards

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Contents

Experimental Melting Point:
Experimental Boiling Point:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₉Cl
Average mass	188.653 Da
Density	1.1±0.1 g/cm³
Boiling Point	289.0±9.0 °C at 760 mmHg
Flash Point	127.0±8.6 °C
Molar Refractivity	55.7±0.3 cm³
Polarizability	22.1±0.5 10^-24cm³
Surface Tension	39.0±3.0 dyne/cm
Molar Volume	166.7±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

77 °C Manchester Organics E10761

78.8 °C Jean-Claude Bradley Open Melting Point Dataset 18311

78 °C Jean-Claude Bradley Open Melting Point Dataset 14393, 27670, 28392

76-77 °C SynQuest 67830, 1600-5-X3

Experimental Boiling Point:

130 deg C / 1 mmHg (375.8789 °C / 760 mmHg)
Manchester Organics E10761

130 ° / 1 mm (375.8789 °C / 760 mmHg)
Matrix Scientific

130 °C / 1 mm (375.8789 °C / 760 mmHg)
Matrix Scientific 024600

282 °C SynQuest 67830, 1600-5-X3

Miscellaneous

Appearance:

Not Available Novochemy
[NC-21967]

Safety:

20/21/22 Novochemy
[NC-21967]

20/21/36/37/39 Novochemy
[NC-21967]

GHS07; GHS09 Novochemy
[NC-21967]

GHS08; GHS09 Biosynth W-107615

H332; H403 Novochemy
[NC-21967]

H373; H410 Biosynth W-107615

IRRITANT Matrix Scientific 024600

Irritant SynQuest 1600-5-X3, 67830

P273; P501 Biosynth W-107615

P332+P313; P305+P351+P338 Novochemy
[NC-21967]

R52/53 Novochemy
[NC-21967]

Warning Biosynth W-107615

Warning Novochemy
[NC-21967]

Gas Chromatography

Retention Index (Kovats):

1547 (estimated with error: 72) NIST Spectra mainlib_133301, replib_80815, replib_227600, replib_289385

1586 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 2051629; Active phase: OV-101; Substrate: Chromosorb W HP (80-100 mesh); Data type: Kovats RI; Authors: Albro, P.W.; Haseman, J.K.; Clemmer, T.A.; Corbett, B.J., Identification of the Individual Polychlorinated Biphenyls in a Mixture by Gas-Liquid Chromatography, J. Chromatogr., 136, 1977, 147-153.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1549 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2051629; 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

1548 (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: 2051629; 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

1563.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 2051629; 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

1564 (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: 2051629; 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: 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: 2051629; 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

1559.3 (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: 3 K/min; Start T: 180 C; End T: 280 C; End time: 80 min; Start time: 22 min; CAS no: 2051629; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhang, Q.; Liang, X.; Chen, J.; Lu, P.; Yediler, A.; Kettrup, A., Correct identification of polychlorinated biphenyls in temperature-programmed GC with ECD detection, Anal. Bioanal. Chem., 374, 2002, 93-102.) NIST Spectra nist ri

1567 (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: 2051629; 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

Retention Index (Linear):

1542 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 210 C; CAS no: 2051629; Active phase: Methyl Silicone; Carrier gas: He; Data type: Linear RI; Authors: Kozloski, R.P., Polychlorinated biphenyl retention time standards obtained by chemical dechlorination of polychlorinated biphenyl isomers, J. Chromatogr., 318, 1985, 211-219.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	289.0±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	50.7±3.0 kJ/mol
Flash Point:	127.0±8.6 °C
Index of Refraction:	1.583
Molar Refractivity:	55.7±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	4.55
ACD/LogD (pH 5.5):	4.61
ACD/BCF (pH 5.5):	1877.71
ACD/KOC (pH 5.5):	7671.14
ACD/LogD (pH 7.4):	4.61
ACD/BCF (pH 7.4):	1877.71
ACD/KOC (pH 7.4):	7671.14
Polar Surface Area:	0 Å²
Polarizability:	22.1±0.5 10^-24cm³
Surface Tension:	39.0±3.0 dyne/cm
Molar Volume:	166.7±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) = 4.40
 Log Kow (Exper. database match) = 4.61
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 53.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000875 (Modified Grain method)
 MP (exp database): 78.8 deg C
 BP (exp database): 292.9 deg C
 VP (exp database): 1.05E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0358 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): 5.772
 log Kow used: 4.61 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.34 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.48 mg/L
 Wat Sol (Exper. database match) = 1.34
 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 : 3.07E-004 atm-m3/mole
 Group Method: 3.62E-004 atm-m3/mole
 Exper Database: 5.73E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.763E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.61 (exp database)
 Log Kaw used: -1.630 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.240
 Log Koa (experimental database): 6.800

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6034
 Biowin2 (Non-Linear Model) : 0.5283
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5977 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4151 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2310
 Biowin6 (MITI Non-Linear Model): 0.1132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2069
 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): 4.77 Pa (0.0358 mm Hg)
 Log Koa (Exp database): 6.800
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.28E-007 
 Octanol/air (Koa) model: 1.55E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.27E-005 
 Mackay model : 5.03E-005 
 Octanol/air (Koa) model: 0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4848 E-12 cm3/molecule-sec
 Half-Life = 3.069 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 36.832 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.65E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.012E+004
 Log Koc: 4.005 

 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 = 2.850 (BCF = 707.5)
 log Kow used: 4.61 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000573 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.805 hours
 Half-Life from Model Lake : 145.8 hours (6.074 days)

 Removal In Wastewater Treatment:
 Total removal: 66.22 percent
 Total biodegradation: 0.51 percent
 Total sludge adsorption: 58.14 percent
 Total to Air: 7.57 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.28 66.5 1000 
 Water 8.88 900 1000 
 Soil 80.3 1.8e+003 1000 
 Sediment 8.55 8.1e+003 0 
 Persistence Time: 1.06e+003 hr

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