Results for:
PubChem ID: 12403

Henicosane

Mass-Spectra

Compound Details

Synonymous names
Henicosane
HENEICOSANE
henicosan
FNAZRRHPUDJQCJ-UHFFFAOYSA-N
n-Heneicosane
Heneicosane, analytical standard
Henicosane #
AC1L1ZIU
Eicosane, methyl-
I93S5U5DMP
ACMC-1B9XJ
Heneicosane, 98%
C21H44
UNII-I93S5U5DMP
CTK2F5971
X6939
S0293
UNII-J3N6X3YK96 component FNAZRRHPUDJQCJ-UHFFFAOYSA-N
HSDB 8351
LP001810
DTXSID9047097
SBB061284
CHEBI:32931
TL8004350
AN-22070
ANW-34496
TRA0005571
CC-32772
ZINC62233929
MFCD00009346
LMFA11000572
C-24776
RTR-021687
AI3-36479
ST51047315
TR-021687
DB-054362
AKOS015902468
UNII-33822S0M40 component FNAZRRHPUDJQCJ-UHFFFAOYSA-N
FT-0632670
I14-19386
629-94-7
MCULE-3230962872
EINECS 211-118-9
CH3-[CH2]19-CH3
FD8EC3D3-E6A2-47B6-9E26-13A115192857
Microorganism:

Yes

IUPAC namehenicosane
SMILESCCCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
FormulaC21H44
PubChem ID12403
Molweight296.583
LogP9.8
Atoms65
Bonds64
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for heneicosane is estimated as 120 atm-cu m/mole(SRC), based upon its vapor pressure, 8.73X10-8 mm Hg(1), and water solubility, 2.9X10-8 mg/L(2). This Henry's Law constant indicates that heneicosane may volatilize from water surfaces(3). 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)(3) is estimated as 1.8 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)(3) is estimated as 6.8 days(SRC). However, adsorption to soil is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(4). Heneicosane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure.
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. 6th ed., New York, NY: McGraw Hill (1984) (2) Coates M et al; Env Sci Tech 19: 628-32 (1985) (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 2.9X10-8 mg/L at 25 deg C (extrapolated)
Literature: Coates M et al; Environ Sci Technol 19: 628-32 (1985)
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. 3-288
Literature: #Slightly soluble in ethanol; soluble in petroleum ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-288
Soil Adsorption
The Koc of heneicosane is estimated as 1.1X10+6(SRC), using an estimated log Kow of 10.65(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that heneicosane 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 15, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
8.73X10-5 mm Hg at 25 deg C (extrapolated)Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data 6th ed., New York, NY: McGraw Hill (1984)
MS-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 BP25nablack pepper rootSheoran 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 BP25Luria Bertani AgarSolvent extraction with hexane, GC/MSNo
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo