ChemSpider 2D Image | isodecane | C10H22

isodecane

  • Molecular FormulaC10H22
  • Average mass142.282 Da
  • Monoisotopic mass142.172150 Da
  • ChemSpider ID12807

More details:






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

212-814-5 [EINECS]
252-052-0 [EINECS]
271-365-3 [EINECS]
2-Methylnonan [German] [ACD/IUPAC Name]
2-Methylnonane [ACD/IUPAC Name]
2-Méthylnonane [French] [ACD/IUPAC Name]
34464-38-5 [RN]
68551-16-6 [RN]
871-83-0 [RN]
isodecane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

382AKH052V [DBID]
68070_FLUKA [DBID]
NSC 24849 [DBID]
NSC24849 [DBID]
ST5409620 [DBID]
UNII:382AKH052V [DBID]
UNII-382AKH052V [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10/1/1965 12:00:00 AM Alfa Aesar B20849
      10-65 Alfa Aesar B20849
      3 Alfa Aesar B20849
      62 Alfa Aesar B20849
      Danger Alfa Aesar B20849
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B20849
      H304-H226 Alfa Aesar B20849
      Oct-65 Alfa Aesar B20849
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar B20849
  • Gas Chromatography
    • Retention Index (Kovats):

      951 (estimated with error: 39) NIST Spectra mainlib_3836, replib_60761
    • Retention Index (Normal Alkane):

      964 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 34464385; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985.) NIST Spectra nist ri
      973 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 34464385; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985.) 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: 166.9±3.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.2±0.0 kJ/mol
Flash Point: 38.3±10.3 °C
Index of Refraction: 1.413
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3629.19
ACD/KOC (pH 5.5): 12294.36
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3629.19
ACD/KOC (pH 7.4): 12294.36
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 194.0±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74.6 deg C
    BP  (exp database):  167.1 deg C
    VP  (exp database):  1.89E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8985
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15369 mg/L

 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:   8.10E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.980E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  2.336  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7882
   Biowin2 (Non-Linear Model)     :   0.9444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5359
   Biowin6 (MITI Non-Linear Model):   0.7218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2697
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8885
     BioHC Half-Life (days)     :   7.7359

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  252 Pa (1.89 mm Hg)
  Log Koa (Koawin est  ): 2.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-008 
       Octanol/air (Koa) model:  1.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-007 
       Mackay model           :  9.52E-007 
       Octanol/air (Koa) model:  1.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1021 E-12 cm3/molecule-sec
      Half-Life =     0.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1445
      Log Koc:  3.160 

 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 = 3.288 (BCF = 1940)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.3 atm-m3/mole  (estimated by Bond SAR Method)
    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:              99.96  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    51.42  percent
    Total to Air:               48.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.71            23.1         1000       
   Water     29.7            360          1000       
   Soil      11              720          1000       
   Sediment  49.6            3.24e+003    0          
     Persistence Time: 201 hr




                    

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