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ChemSpider 2D Image | Heptadecane | C17H36

Heptadecane

  • Molecular FormulaC17H36
  • Average mass240.468 Da
  • Monoisotopic mass240.281708 Da
  • ChemSpider ID11892

More details:






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

211-108-4 [EINECS]
4-01-00-00548 [Beilstein]
629-50-5 [RN]
629-78-7 [RN]
Heptadecan [German] [ACD/IUPAC Name]
Heptadecane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Heptadécane [French] [ACD/IUPAC Name]
MFCD00009002 [MDL number]
MI3550000
More...

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

H7C0J39XUM [DBID]
UNII-H7C0J39XUM [DBID]
128503_ALDRICH [DBID]
297879_ALDRICH [DBID]
44010_FLUKA [DBID]
44030_FLUKA [DBID]
442671_SUPELCO [DBID]
442676_SUPELCO [DBID]
442700_SUPELCO [DBID]
51578_FLUKA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1711 (estimated with error: 39) NIST Spectra mainlib_228254, replib_22871, replib_107308
    • Retention Index (Lee):

      282.99 (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: 629787; 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
      287.19 (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: 629787; 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):

      1700 (Column class: All column type... (show more) s; CAS no: 629787; 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

Density: 0.8±0.1 g/cm3
Boiling Point: 301.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.0±0.8 kJ/mol
Flash Point: 148.9±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.79
ACD/LogD (pH 5.5): 9.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2616871.00
ACD/LogD (pH 7.4): 9.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2616871.00
Polar Surface Area: 0 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 309.1±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) =  8.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00324  (Modified Grain method)
    MP  (exp database):  22 deg C
    BP  (exp database):  302 deg C
    VP  (exp database):  2.28E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002938
       log Kow used: 8.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6988e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E+001  atm-m3/mole
   Group Method:   7.56E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.69  (KowWin est)
  Log Kaw used:  3.197  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8499
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2644  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0389  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7388
   Biowin6 (MITI Non-Linear Model):   0.8874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4313
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4025
     BioHC Half-Life (days)     :  25.2617

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 5.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  7.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  6.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0018 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.097 

 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 = 0.995 (BCF = 9.876)
       log Kow used: 8.69 (estimated)

 Volatilization from Water:
    Henry LC:  38.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.582  hours
    Half-Life from Model Lake :      147.3  hours   (6.137 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.57  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    73.46  percent
    Total to Air:               23.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.761           12.2         1000       
   Water     5.71            208          1000       
   Soil      29.3            416          1000       
   Sediment  64.2            1.87e+003    0          
     Persistence Time: 669 hr




                    

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