Results for:
PubChem ID: 12408

Octacosane

Mass-Spectra

Compound Details

Synonymous names
OCTACOSANE
ZYURHZPYMFLWSH-UHFFFAOYSA-N
Octacosane, analytical standard
n-Octcosane
n-Octacosane
AC1L1ZJ9
Heptacosane, methyl-
6770AF
Octacosane, n-
Octacosane, 99%
NSC5549
C28H58
CCRIS 680
CTK1J1283
O0002
ACMC-1B929
VFF49836P8
HSDB 8358
STL453125
NSC-5549
NSC 5549
LP076708
DTXSID6058639
CHEBI:32943
UNII-VFF49836P8
ZINC6920420
TL8004356
AN-22074
TRA0000543
ANW-34506
LMFA11000580
C-24725
MFCD00009355
TR-021694
DB-054367
AI3-52615
RTR-021694
ST51037384
AKOS015902504
FT-0632672
I14-19389
630-02-4
n-Octacosane, 99% 10g
MCULE-9551476105
EINECS 211-125-7
CH3-[CH2]26-CH3
69256-48-0
MolPort-002-485-404
E66BE919-93E8-4101-AB46-9612FE796394
Microorganism:

Yes

IUPAC nameoctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
FormulaC28H58
PubChem ID12408
Molweight394.772
LogP12.91
Atoms86
Bonds85
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for octacosane is estimated as 870 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that octacosane is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5.8 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 7.9 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is greater than 2 years when adsorption is considered(3). Octacosane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Octacosane is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 1.60X10-9 mm Hg at 25 deg C(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 22, 2016: http://www2.epa.gov/tsca-screening-tools (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Solubility
In water, 5.6X10-10 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 10, 2016: http://www2.epa.gov/tsca-screening-tools
Literature: #Insoluble in water
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-424
Literature: #Miscible with acetone, soluble in benzene, chloroform
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-424
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of octacosane can be estimated to be 7.1X10+7(SRC). According to a classification scheme(2), this estimated Koc value suggests that octacosane is expected to be immobile in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 22, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Megaterium USB2103narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Brassicacearum USB2104narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Putida USB2105narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Megaterium USB2103King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo