ChemSpider 2D Image | Octadecane | C18H38

Octadecane

  • Molecular FormulaC18H38
  • Average mass254.494 Da
  • Monoisotopic mass254.297348 Da
  • ChemSpider ID11145

More details:






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

209-790-3 [EINECS]
593-45-3 [RN]
n-octadecane
Octadecan [German] [ACD/IUPAC Name]
Octadecane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Octadécane [French] [ACD/IUPAC Name]
Octadecane, n-
CH3-[CH2]16-CH3
MFCD00009007 [MDL number]
More...

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

442697_SUPELCO [DBID]
74691_FLUKA [DBID]
AI3-06523 [DBID]
CCRIS 681 [DBID]
CHEBI:32926 [DBID]
NSC 4201 [DBID]
NSC4201 [DBID]
O652_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1810 (estimated with error: 39) NIST Spectra mainlib_12337, replib_57273, replib_150555, replib_233832
    • Retention Index (Lee):

      296.84 (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: 593453; 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
      301.71 (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: 593453; 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):

      1800 (Column class: All column type... (show more) s; CAS no: 593453; 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: 316.3±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.5±0.8 kJ/mol
Flash Point: 165.6±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.32
ACD/LogD (pH 5.5): 9.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4740937.50
ACD/LogD (pH 7.4): 9.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4740937.50
Polar Surface Area: 0 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 325.7±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) =  9.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    MP  (exp database):  28.2 deg C
    BP  (exp database):  316.3 deg C
    VP  (exp database):  3.41E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000367 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.358e-005
       log Kow used: 9.18 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2942e-006 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E+001  atm-m3/mole
   Group Method:   1.07E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.224E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.18  (KowWin est)
  Log Kaw used:  3.321  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8432
   Biowin2 (Non-Linear Model)     :   0.9562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2334  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7465
   Biowin6 (MITI Non-Linear Model):   0.8899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4573
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4689
     BioHC Half-Life (days)     :  29.4350

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0489 Pa (0.000367 mm Hg)
  Log Koa (Koawin est  ): 5.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-005 
       Octanol/air (Koa) model:  1.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00221 
       Mackay model           :  0.00488 
       Octanol/air (Koa) model:  1.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4149 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+005
      Log Koc:  5.363 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.18 (estimated)

 Volatilization from Water:
    Henry LC:  51.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.628  hours
    Half-Life from Model Lake :      151.5  hours   (6.314 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.34  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    80.38  percent
    Total to Air:               15.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.388           11.5         1000       
   Water     3.75            360          1000       
   Soil      27.6            720          1000       
   Sediment  68.3            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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