3-Methylnonacosane C30H62 structure

C30H62 structure
Molecular Formula C30H62
Average mass 422.813 Da
Density 0.8±0.1 g/cm3
Boiling Point 492.0±12.0 °C at 760 mmHg
Flash Point 192.2±12.8 °C
Molar Refractivity 141.0±0.3 cm3
Polarizability 55.9±0.5 10-24cm3
Surface Tension 29.7±3.0 dyne/cm
Molar Volume 524.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2976.4 (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: 14167670; 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
      2974 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 240 C; End T: 330 C; CAS no: 14167670; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Hydrocarbons of adult Tribolum castaneum Hbst. and Tribolium confusum duv. (Coleoptera: Tenebrionidae), Comparative Biochem. Physiol., 61B, 1978, 401-407., 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: 14167670; 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: 14167670; 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
      2970 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 320 C; CAS no: 14167670; Active phase: Ultra-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Nelson, D.R.; Charlet, L.D., Cuticular hydrocarbons of the sunflower beetle,Zygogramma exclamationis, Comp. Biochem. Physiol. B: Comp. Biochem., 135, 2003, 273-284.) NIST Spectra nist ri
      2976 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 14167670; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Sullivan, B.T., Evidence for a sex pheromone in bark beetle parasitoid Roptrpcerus xylophagorum, J. Chem. Ecology, 28(5), 2002, 1045-1063.) NIST Spectra nist ri
      2975 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2min) => 10C/min => 220C => 3C/min => 310C (12 – 42 min); CAS no: 14167670; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Carlson, D.A.; Geden, C.J.; Bernier, U.R., Identification of pupal exiviae of Nasania vitripennis and Muscidifurax raptorellus parasitoids using cuticular hydrocarbons, Biol. Control, 15, 1999, 97-106.) NIST Spectra nist ri
      2973 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Description: 50 0C ^ 5 0C/min -> 200 0C ^ 2 0C/min -> 340 0C; CAS no: 14167670; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Cuticular hydrocarbons of adult Cylindrinotus laevioctostriatus (Goeze) and Phylan gibbus (Fabricius) (Coleoptera: Tenebrionidae), Insect. Biochem., 11(5), 1981, 549-561., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50C=> 20C/min => 130C =>4C/min => 300C (20min); CAS no: 14167670; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kenig, F.; Sinninghe Damste, J.S.; Kock-van Dalen, A.C.; Rijpstra, W.I.C.; Huc, A.Y.; de Leeuw, J.W., Occurrence and origin of mono-, di-, and trimethylalkanes in modern and holocene cyanobacterial mats from Abu Dhabi, United Arab Emirates, Geochim. Cosmochim. Acta, 59(14), 1995, 2999-3015., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 3.3 K/min; Start T: 80 C; End T: 340 C; CAS no: 14167670; Active phase: Dexsil 300; Carrier gas: Nitrogen; Substrate: Chromosorb W (80-100 mesh); Data type: Normal alkane RI; Authors: Lockey, K.H., Cuticular hydrocarbons of Locusta, Schistocerca, and Periplaneta, and their role in waterproofing, Insect Biochem., 6, 1976, 457-472., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 240 C; End T: 330 C; CAS no: 14167670; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Hydrocarbons of adult Tribolum castaneum Hbst. and Tribolium confusum duv. (Coleoptera: Tenebrionidae), Comparative Biochem. Physiol., 61B, 1978, 401-407.) NIST Spectra nist ri
      2971 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 300 C; CAS no: 14167670; Active phase: BP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lockey, K.H.; Oraha, V.S., Cuticular lipids of adult Locusta Migratoria Migratoriodes (R and F), Schstocerca Gregaria (Forskal) (Acrididae) and other orthopteran species – II. Hydrocarbons, Comp. Biochem. Physiol., 95B(4), 1990, 721-744.) NIST Spectra nist ri
      2972 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 300 C; CAS no: 14167670; Active phase: BP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lockey, K.H.; Oraha, V.S., Cuticular lipids of adult Locusta Migratoria Migratoriodes (R and F), Schstocerca Gregaria (Forskal) (Acrididae) and other orthopteran species – II. Hydrocarbons, Comp. Biochem. Physiol., 95B(4), 1990, 721-744.) NIST Spectra nist ri
      2966 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Description: 50 0C ^ 5 0C/min -> 200 0C ^ 2 0C/min -> 340 0C; CAS no: 14167670; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Cuticular hydrocarbons of adult Cylindrinotus laevioctostriatus (Goeze) and Phylan gibbus (Fabricius) (Coleoptera: Tenebrionidae), Insect. Biochem., 11(5), 1981, 549-561.) NIST Spectra nist ri
    • Retention Index (Linear):

      2970 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 150 C; End T: 320 C; End time: 20 min; CAS no: 14167670; Active phase: HT-5; Carrier gas: N2; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Goh S.H.; Ooi K.E.; Chuah C.H.; Yong H.S.; Khoo S.G.; Ong S.H., Cuticular hydrocarbons from two species of Malaysian Bactrocera fruit flies, Biochem. Syst. Ecol., 21(2), 1993, 215-226., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 320 C; End time: 30 min; Start time: 4 min; CAS no: 14167670; Active phase: Ultra-1; Data type: Linear RI; Authors: Nelson, D.R.; Adams, T.S.; Fatland, C.L., Hydrocarbons in the surface wax of eggs and adults of the Colorado potato beetle, Leptinotarsa decemlineata, Comp. Biochem. Physiol. B: Comp. Biochem., 134, 2003, 447-466.) NIST Spectra nist ri
      2975 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>20C/min =>230C=> 5C/min =>330C; CAS no: 14167670; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Sutton, B.D.; Carlson, D.A., Interspecific variation in tephritid fruit fly larvae surface hydrocarbons, Arch. Insect Biochem. Physiol., 23, 1993, 53-65., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2min) =>10C/min =>220C =>3C/min =>310C; CAS no: 14167670; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bernier, U.R.; Carlson, D.A.; Geden, C.J., Gas chromatography/mass spectrometry analysis of the cuticular hydrocarbons from parasitic wasps of the genus Muscidifurax, J. Am. Soc. Mass Spectrom., 9, 1998, 320-332.) NIST Spectra nist ri
      2972 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 150 C; End T: 300 C; CAS no: 14167670; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steiner, S.; Steidle, J.L.M.; Ruther, J., Female sex pheromone in immature insect males – a case of pre-emergence chemical mimicry?, Behavioral Ecology and Sociobiology, 58, 2005, 111-120., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 14167670; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steinmetz, I.; Schmolz, E.; Ruther, J., Cuticular lipids as trail pheromone in a social wasp, Proc. R. Soc. London B:, 270, 2003, 385-391., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 150 C; End T: 320 C; End time: 20 min; CAS no: 14167670; Active phase: HT-5; Carrier gas: N2; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Goh S.H.; Ooi K.E.; Chuah C.H.; Yong H.S.; Khoo S.G.; Ong S.H., Cuticular hydrocarbons from two species of Malaysian Bactrocera fruit flies, Biochem. Syst. Ecol., 21(2), 1993, 215-226.) 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: 492.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.0±0.8 kJ/mol
Flash Point: 192.2±12.8 °C
Index of Refraction: 1.451
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 16.51
ACD/LogD (pH 5.5): 14.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 524.1±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) = 15.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 443.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 142.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method)
 Subcooled liquid VP: 1.9E-006 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): 9.913e-011
 log Kow used: 15.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2283e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E+003 atm-m3/mole
 Group Method: 8.10E+003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.903E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 15.00 (KowWin est)
 Log Kaw used: 4.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.204
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6547
 Biowin2 (Non-Linear Model) : 0.2402
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5631 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5068 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6896
 Biowin6 (MITI Non-Linear Model): 0.8091
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7895
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.2165
 BioHC Half-Life (days) : 164.6387

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000253 Pa (1.9E-006 mm Hg)
 Log Koa (Koawin est ): 10.204
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0118 
 Octanol/air (Koa) model: 0.00393 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.3 
 Mackay model : 0.486 
 Octanol/air (Koa) model: 0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.6477 E-12 cm3/molecule-sec
 Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.237 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.141E+008
 Log Koc: 8.497 

 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: 15.00 (estimated)

 Volatilization from Water:
 Henry LC: 1.53E+003 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.098 hours
 Half-Life from Model Lake : 195.3 hours (8.138 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0826 6.48 1000 
 Water 1.87 900 1000 
 Soil 29.2 1.8e+003 1000 
 Sediment 68.9 8.1e+003 0 
 Persistence Time: 3.18e+003 hr




 

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