Results for:
PubChem ID: 12410

Hentriacontane

Mass-Spectra

Compound Details

Synonymous names
HENTRIACONTANE
n-Hentriacontane
630-04-6
Untriacontane
n-Hentriacontanone
6SDG640HL3
CHEBI:5659
Hentriacontane; Untriacontane; n-Hentriacontane
UNII-6SDG640HL3
Hentriacontan
n-Hentriacontane 100 microg/mL in Hexane
CHEMBL257490
DTXSID0075443
HSDB 8361
CH3-[CH2]29-CH3
Hentriacontane, analytical standard
HY-N9971
LMFA11000573
MFCD00048745
N-C-31
STL564734
AKOS015843210
LS-15322
CS-0227064
H0012
NS00010791
C08376
T72739
Q151082
441529E2-C629-4003-A2DD-9134C4C1801B
Microorganism:

Yes

IUPAC namehentriacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
FormulaC31H64
PubChem ID12410
Molweight436.8
LogP16.4
Atoms31
Bonds28
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes saturated hydrocarbons
CHEBI-ID5659
Supernatural-IDSN0155539

mVOC Specific Details

Boiling Point
DegreeReference
438 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 hentriacontane is estimated as 2040 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that hentriacontane 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 6.1 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 8.3 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). Hentriacontane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hentriacontane is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 1.40X10-11 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 21, 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) Zwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Vaporization of Hydrocarbons and Related Compounds. API44-TRC101. College Station, TX: Thermodynamcs Research Center (1971)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of hentriacontane can be estimated to be 4.3X10+8(SRC). According to a classification scheme(2), this estimated Koc value suggests that hentriacontane 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 10, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.40X10-11 mm Hg at 25 deg C (Extrapolated)Zwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Vaporizaton of Hydrocarbons and Related Compounds. API44-TRC101. College Station,TX: Thermodynamcs Research Center (1971)
MS-Links
MS-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Brassicacearumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno