ChemSpider 2D Image | Decane | C10H22

Decane

  • Molecular FormulaC10H22
  • Average mass142.282 Da
  • Monoisotopic mass142.172150 Da
  • ChemSpider ID14840

More details:



Featured data source



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

124-18-5 [RN]
Decan [German] [ACD/IUPAC Name]
Decane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Décane [French] [ACD/IUPAC Name]
n-Decane
Nonane, methyl-
204-686-4 [EINECS]
4-01-00-00464 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

30540_FLUKA [DBID]
30570_FLUKA [DBID]
442669_SUPELCO [DBID]
457116_ALDRICH [DBID]
AI3-24107 [DBID]
BRN 1696981 [DBID]
CCRIS 653 [DBID]
CHEBI:32894 [DBID]
D10 [DBID]
D901_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1015 (estimated with error: 39) NIST Spectra mainlib_114147, replib_3837, replib_227682, replib_334268
    • Retention Index (Lee):

      159.66 (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: 124185; 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
      163.22 (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: 124185; 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):

      1000 (Column class: All column type... (show more) s; CAS no: 124185; 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: 0.7±0.1 g/cm3
Boiling Point: 174.9±3.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.8±0.0 kJ/mol
Flash Point: 46.1±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16136.11
ACD/KOC (pH 5.5): 35770.89
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16136.11
ACD/KOC (pH 7.4): 35770.89
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 193.6±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) =  5.25
    Log Kow (Exper. database match) =  5.01
       Exper. Ref:  Coates,M et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29.7 deg C
    BP  (exp database):  174.1 deg C
    VP  (exp database):  1.43E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.252
       log Kow used: 5.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.052 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091706 mg/L
    Wat Sol (Exper. database match) =  0.05
       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 :   5.30E+000  atm-m3/mole
   Group Method:   6.74E+000  atm-m3/mole
   Exper Database: 5.15E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (exp database)
  Log Kaw used:  2.323  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8967
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4814  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6850
   Biowin6 (MITI Non-Linear Model):   0.8691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2494
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9377
     BioHC Half-Life (days)     :   8.6627

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  191 Pa (1.43 mm Hg)
  Log Koa (Koawin est  ): 2.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-008 
       Octanol/air (Koa) model:  1.19E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-007 
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  9.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1105 E-12 cm3/molecule-sec
      Half-Life =     0.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 2.158 (BCF = 143.8)
       log Kow used: 5.01 (expkow database)

 Volatilization from Water:
    Henry LC:  5.15 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.217  hours
    Half-Life from Model Lake :      113.3  hours   (4.721 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    48.12  percent
    Total to Air:               51.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.7            22.1         1000       
   Water     41.2            208          1000       
   Soil      13.2            416          1000       
   Sediment  29.9            1.87e+003    0          
     Persistence Time: 116 hr




                    

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