3-Methylheptadecane C18H38 structure

C18H38 structure
Molecular Formula C18H38
Average mass 254.494 Da
Density 0.8±0.1 g/cm3
Boiling Point 313.4±9.0 °C at 760 mmHg
Flash Point 112.9±11.9 °C
Molar Refractivity 85.4±0.3 cm3
Polarizability 33.9±0.5 10-24cm3
Surface Tension 27.4±3.0 dyne/cm
Molar Volume 326.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1746 (estimated with error: 39) NIST Spectra mainlib_192245, replib_68906, replib_164725
      1772 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 180 C; CAS no: 6418446; Active phase: OV-101; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      1771 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1.5min)=> 20C/min=>130C => 4C/min=> 315C (90min); CAS no: 6418446; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Kenig, F.; Simons, D.-J.H.; Crich, D.; Cowen, J.P.; Ventura, G.T.; Rehbein-Khalily, T., Structure and distribution of branched aliphatic alkanes with quaternary carbon atoms in Cenomanian and Turonian black shales of Pasquia Hills (Saskatchewan, Canada), Org. Geochem., 36, 2005, 117-138.) NIST Spectra nist ri
      1768.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 6418446; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      1771.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 40 m; Column type: Capillary; Start T: 180 C; CAS no: 6418446; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      1769.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 6418446; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1773.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 310 C; End time: 5 min; CAS no: 6418446; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic – mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum & Coal, 49(3), 2007, 51-62.) NIST Spectra nist ri
      1774 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 320 C; CAS no: 6418446; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Chen, K.; Maran, U.; Carlson, D.A., QSPR Correlation and predictions of GC retention indexes for methyl-branched hydrocarbons produced by insects, Anal. Chem., 72(1), 2000, 101-109., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6418446; 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
      1765 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; CAS no: 6418446; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ramaroson-Raonizafinimanana, B.; Gaydou, E.M.; Bombarda, I., Hydrocarbons from three vanilla bean species: V. fragrans, V. madagascariensis, and V. tahitensis, J. Agric. Food Chem., 45, 1997, 2542-2545.) NIST Spectra nist ri
      1755.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 40 min; Start time: 3 min; CAS no: 6418446; Active phase: CP Sil 8 CB; Data type: Normal alkane RI; Authors: Haider, N.; Karlsson, S., Loss of Chimassorb 944 from LDPE and identification of additive degradation products after exposure to water, air and compost, Polym. Degrad. Stab., 74, 2001, 103-112.) NIST Spectra nist ri
      1770 (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: 60 C; End T: 305 C; End time: 50 min; Start time: 2 min; CAS no: 6418446; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Koster, J.; Volkman, J.K.; Rullkotter, J.; Scholz-Bottcher, B.M.; Rethmeier, J.; Fishcer, U., Mono-, di- and trimethyl-branched alkanes in cultures of the filamentous cyanobacterium Calothrix scopulorum, Org. Geochem., 30, 1999, 1367-1379.) NIST Spectra nist ri
      1767 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 6418446; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
    • Retention Index (Linear):

      1774 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 6418446; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri
      1775 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; Start time: 3 min; CAS no: 6418446; Active phase: DB-1; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri
      1772 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 6418446; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) NIST Spectra nist ri
      1754 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 6418446; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 313.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.2±0.8 kJ/mol
Flash Point: 112.9±11.9 °C
Index of Refraction: 1.437
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.14
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2744539.00
ACD/LogD (pH 7.4): 9.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2744539.00
Polar Surface Area: 0 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 326.0±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) = 9.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00384 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0001081
 log Kow used: 9.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.39e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.12E+001 atm-m3/mole
 Group Method: 1.28E+002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.190E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.11 (KowWin est)
 Log Kaw used: 3.321 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.789
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7348
 Biowin2 (Non-Linear Model) : 0.7753
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9351 (weeks )
 Biowin4 (Primary Survey Model) : 3.7496 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5974
 Biowin6 (MITI Non-Linear Model): 0.7595
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4776
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4197
 BioHC Half-Life (days) : 26.2856

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.512 Pa (0.00384 mm Hg)
 Log Koa (Koawin est ): 5.789
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.86E-006 
 Octanol/air (Koa) model: 1.51E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000212 
 Mackay model : 0.000469 
 Octanol/air (Koa) model: 1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.6911 E-12 cm3/molecule-sec
 Half-Life = 0.471 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.656 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00034 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.027E+005
 Log Koc: 5.307 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 9.11 (estimated)

 Volatilization from Water:
 Henry LC: 51.2 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.628 hours
 Half-Life from Model Lake : 151.5 hours (6.314 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.57 percent
 Total biodegradation: 0.52 percent
 Total sludge adsorption: 79.09 percent
 Total to Air: 16.96 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.385 11.3 1000 
 Water 3.75 360 1000 
 Soil 27.6 720 1000 
 Sediment 68.3 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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