Results for:
PubChem ID: 11636

Heptacosane

Mass-Spectra

Compound Details

Synonymous names
HEPTACOSANE
593-49-7
n-Heptacosane
VP371W2GJS
Heptacosane; n-Heptacosane
UNII-VP371W2GJS
EINECS 209-792-4
n-Heptacosane 100 microg/mL in Hexane
AI3-36283
QSPL 047
QSPL 073
Heptacosane, analytical standard
DTXSID6058637
CHEBI:32941
HSDB 8357
CH3-[CH2]25-CH3
Heptacosane, >=98.0% (GC)
LMFA11000574
MFCD00009862
AKOS016013111
LS-15223
CS-0314668
H0017
NS00010782
C16045
Q151028
4557DE11-D8CE-461B-BBA4-5A5BBDA1A670
Microorganism:

Yes

IUPAC nameheptacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
FormulaC27H56
PubChem ID11636
Molweight380.7
LogP14.2
Atoms27
Bonds24
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes saturated hydrocarbons
CHEBI-ID32941
Supernatural-IDSN0027414

mVOC Specific Details

Boiling Point
DegreeReference
442 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-288
Volatilization
The Henry's Law constant for heptacosane is estimated as 655 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that heptacosane 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 5.7 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 7.7 days(SRC). Heptacosane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The volatilization half-life from a model pond is greater than 2 years when adsorption is considered. Heptacosane is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 2.81X10-7 mm Hg at 25 deg C(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 8, 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) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. 6th ed., New York, NY: McGraw-Hill (1984)
Solubility
In water, 2.8X10-9 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. 3-288
Literature: #Insoluble in ethanol; slightly soluble in 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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of heptacosane can be estimated to be 3.9X10+7(SRC). According to a classification scheme(2), this estimated Koc value suggests that heptacosane 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 8, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.8X10-9 mg/L at 25 deg C (extrapolated)Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. New York, NY: McGraw-Hill 6th ed (1984)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas RhodesiaePlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaeAntifungalrhizosphereJishma et al. 2017
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaBacillus Megateriumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Brassicacearumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas RhodesiaeNBGS-MSno
ProkaryotaPseudomonas RhodesiaeMR-VP brothGS-MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaBacillus MegateriumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno