ChemSpider 2D Image | Pentadecane | C15H32

Pentadecane

  • Molecular FormulaC15H32
  • Average mass212.415 Da
  • Monoisotopic mass212.250397 Da
  • ChemSpider ID11885

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

211-098-1 [EINECS]
629-50-5 [RN]
629-62-9 [RN]
n-Pentadecane
Pentadecan [German] [ACD/IUPAC Name]
Pentadecane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Pentadécane [French] [ACD/IUPAC Name]
RZ1800000
[629-62-9] [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16H6K2S8M2 [DBID]
MFCD00008990 [DBID]
297879_ALDRICH [DBID]
44010_FLUKA [DBID]
44030_FLUKA [DBID]
442671_SUPELCO [DBID]
442700_SUPELCO [DBID]
76509_FLUKA [DBID]
76510_FLUKA [DBID]
Ba 51-090453 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-MUS LD50 3494 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4782
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10336
      Danger Alfa Aesar A10336
      H304 Alfa Aesar A10336
      Minimize exposure. OU Chemical Safety Data (No longer updated) More details
      P301+P310-P331-P405-P501a Alfa Aesar A10336
    • Chemical Class:

      A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like <ital>Scandix balansae</ital>. ChEBI CHEBI:28897
      A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28897, CHEBI:28897
  • Gas Chromatography
    • Retention Index (Kovats):

      1512 (estimated with error: 39) NIST Spectra mainlib_232906, replib_22620, replib_34728, replib_107761
    • Retention Index (Lee):

      264.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 629629; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      252.61 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629629; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      256.12 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629629; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1500 (Column class: All column type... (show more) s; CAS no: 629629; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 270.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.8±0.8 kJ/mol
Flash Point: 132.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 8.29
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 769093.56
ACD/LogD (pH 7.4): 8.29
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 769093.56
Polar Surface Area: 0 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 276.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0153  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  9.9 deg C
    BP  (exp database):  270.6 deg C
    VP  (exp database):  3.43E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002866
       log Kow used: 7.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.6e-005 mg/L (25 deg C)
        Exper. Ref:  COATES,M ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028271 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  COATES,M ET AL. (1985)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E+001  atm-m3/mole
   Group Method:   3.79E+001  atm-m3/mole
   Exper Database: 1.26E+01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  2.712  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8633
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3264  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7234
   Biowin6 (MITI Non-Linear Model):   0.8824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3794
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2697
     BioHC Half-Life (days)     :  18.6063

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.457 Pa (0.00343 mm Hg)
  Log Koa (Koawin est  ): 4.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-006 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000237 
       Mackay model           :  0.000525 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1757 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.340 (BCF = 218.9)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  12.6 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.487  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.92  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    65.87  percent
    Total to Air:               32.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.778           11.6         1000       
   Water     5.88            208          1000       
   Soil      28.9            416          1000       
   Sediment  64.5            1.87e+003    0          
     Persistence Time: 653 hr




                    

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