Results for:
PubChem ID: 12406

Pentacosane

Mass-Spectra

Compound Details

Synonymous names
PENTACOSANE
YKNWIILGEFFOPE-UHFFFAOYSA-N
n-Pentacosane
Pentacosane, analytical standard
AC1L1ZJ3
Tetracosane, methyl-
BON9H94Y8V
Pentacosane, 99%
UNII-BON9H94Y8V
P0139
CTK0J1999
S0297
HSDB 8355
LP002884
NSC158663
DTXSID2060882
CHEBI:32938
ZINC6920418
CC-33089
TL8004354
ANW-42125
TRA0049053
MFCD00009353
LMFA11000582
C-24770
AI3-36478
NSC 158663
NSC-158663
TR-021692
RTR-021692
DB-054365
ST45022218
AKOS015843190
FT-0632671
I14-19387
n-Pentacosane, 99% 1g
629-99-2
CH3-[CH2]23-CH3
EINECS 211-123-6
28503-88-0
MolPort-003-929-240
2A4605C9-A088-458C-AD58-AA987FF6C408
Microorganism:

Yes

IUPAC namepentacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
FormulaC25H52
PubChem ID12406
Molweight352.691
LogP11.58
Atoms77
Bonds76
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for pentacosane is estimated as 370 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that pentacosane is expected to volatilize rapidly 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)(3) is estimated as 1.9 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 7.4 days(SRC). However, adsorption to sediment and suspended solids 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). Pentacosane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.51X10-6 mm Hg(5).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (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; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 17, 2016: http://www2.epa.gov/tsca-screening-tools (4) US EPA; EXAMS II Computer Simulation (1987) (5) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data 6th ed., New York, NY: McGraw Hill (1984)
Solubility
In water, 2.046X10-8 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 17, 2016: http://www2.epa.gov/tsca-screening-tools
Literature: #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. 3-436
Soil Adsorption
The Koc of pentacosane is estimated as 1.2X10+7(SRC), using an estimated log Kow of 12.62(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that pentacosane 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 17, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.51X10-6 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)

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