3,4-Dimethyloctane C10H22 structure

C10H22 structure
Molecular Formula C10H22
Average mass 142.282 Da
Density 0.7±0.1 g/cm3
Boiling Point 163.2±7.0 °C at 760 mmHg
Flash Point 86.5±7.9 °C
Molar Refractivity 48.3±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 22.8±3.0 dyne/cm
Molar Volume 194.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      887 (estimated with error: 39) NIST Spectra mainlib_61817
      938.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 15869928; Active phase: DB-1; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      939 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.259 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 15869928; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      936 (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: 15869928; 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: 15869928; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 15869928; 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):

      936 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15869928; 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: 163.2±7.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.3±0.8 kJ/mol
Flash Point: 86.5±7.9 °C
Index of Refraction: 1.411
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5454.52
ACD/KOC (pH 5.5): 16457.45
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5454.52
ACD/KOC (pH 7.4): 16457.45
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 22.8±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) = 5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 138.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.82 (Mean VP of Antoine & Grain methods)
 BP (exp database): 163.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.038
 log Kow used: 5.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.25757 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: 9.74E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.086E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.11 (KowWin est)
 Log Kaw used: 2.336 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.774
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7882
 Biowin2 (Non-Linear Model) : 0.9444
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1831 (weeks )
 Biowin4 (Primary Survey Model) : 3.9115 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3868
 Biowin6 (MITI Non-Linear Model): 0.5035
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0277
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9498
 BioHC Half-Life (days) : 8.9086

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 344 Pa (2.58 mm Hg)
 Log Koa (Koawin est ): 2.774
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.72E-009 
 Octanol/air (Koa) model: 1.46E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.15E-007 
 Mackay model : 6.98E-007 
 Octanol/air (Koa) model: 1.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.6629 E-12 cm3/molecule-sec
 Half-Life = 0.917 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.005 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.06E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1357
 Log Koc: 3.133 

 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 = 3.231 (BCF = 1703)
 log Kow used: 5.11 (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: 0.15 percent
 Total sludge adsorption: 50.16 percent
 Total to Air: 49.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.3 22 1000 
 Water 32.5 360 1000 
 Soil 10.4 720 1000 
 Sediment 46.9 3.24e+003 0 
 Persistence Time: 184 hr




 

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