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2,2,4,5-Tetramethylhexane C10H22 structure – Flashcards

Flashcard maker : Alexandra Robertson

Contents

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

Molecular Formula	C₁₀H₂₂
Average mass	142.282 Da
Density	0.7±0.1 g/cm³
Boiling Point	147.7±7.0 °C at 760 mmHg
Flash Point	36.4±11.7 °C
Molar Refractivity	48.3±0.3 cm³
Polarizability	19.1±0.5 10^-24cm³
Surface Tension	21.8±3.0 dyne/cm
Molar Volume	194.4±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

872 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 60 C; CAS no: 16747425; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 16747425; Active phase: Squalane; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A., Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes, J. Chromatogr. A, 849, 1999, 495-506.) NIST Spectra nist ri

870 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 16747425; Active phase: Squalane; Data type: Kovats RI; Authors: Korol, A.N.; Lysyuk, L.S., A New Thermodynamic Method for Calculating the Retention Indices of Isoalkanes on Squalane, Theor. Exp. Chem. (Engl. Transl.), 16(6), 1980, 577-584, In original 792-800.) NIST Spectra nist ri

872.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 16747425; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189.) NIST Spectra nist ri

Retention Index (Normal Alkane):

872 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16747425; Active phase: OV-101; Data type: Normal alkane RI; Authors: Du, Y.; Liang, Y., Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit, Comput. Biol. Chem., 27, 2003, 339-353., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16747425; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri

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

Density:	0.7±0.1 g/cm³
Boiling Point:	147.7±7.0 °C at 760 mmHg
Vapour Pressure:	5.5±0.1 mmHg at 25°C
Enthalpy of Vaporization:	36.9±0.8 kJ/mol
Flash Point:	36.4±11.7 °C
Index of Refraction:	1.411
Molar Refractivity:	48.3±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	1

ACD/LogP:	5.34
ACD/LogD (pH 5.5):	4.51
ACD/BCF (pH 5.5):	1579.91
ACD/KOC (pH 5.5):	6779.20
ACD/LogD (pH 7.4):	4.51
ACD/BCF (pH 7.4):	1579.91
ACD/KOC (pH 7.4):	6779.20
Polar Surface Area:	0 Å²
Polarizability:	19.1±0.5 10^-24cm³
Surface Tension:	21.8±3.0 dyne/cm
Molar Volume:	194.4±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) = 4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 115.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -72.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.63 (Mean VP of Antoine & Grain methods)
 BP (exp database): 147.9 deg C
 VP (exp database): 6.02E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.292
 log Kow used: 4.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.63395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.30E+000 atm-m3/mole
 Group Method: 1.17E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.158E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.99 (KowWin est)
 Log Kaw used: 2.336 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.654
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4959
 Biowin2 (Non-Linear Model) : 0.3241
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6726 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4890 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3070
 Biowin6 (MITI Non-Linear Model): 0.3023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2813
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.2314
 BioHC Half-Life (days) : 17.0357

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 803 Pa (6.02 mm Hg)
 Log Koa (Koawin est ): 2.654
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.74E-009 
 Octanol/air (Koa) model: 1.11E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.35E-007 
 Mackay model : 2.99E-007 
 Octanol/air (Koa) model: 8.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.7380 E-12 cm3/molecule-sec
 Half-Life = 1.382 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.587 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.17E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 840.2
 Log Koc: 2.924 

 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 = 3.146 (BCF = 1398)
 log Kow used: 4.99 (estimated)

 Volatilization from Water:
 Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.217 hours
 Half-Life from Model Lake : 113.3 hours (4.721 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.97 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 47.67 percent
 Total to Air: 52.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.37 33.2 1000 
 Water 26.4 900 1000 
 Soil 5.25 1.8e+003 1000 
 Sediment 59 8.1e+003 0 
 Persistence Time: 290 hr

Click to predict properties on the Chemicalize site

2,2,4,5-Tetramethylhexane C10H22 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

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