ChemSpider 2D Image | 2-Methyl-1-nonene | C10H20

2-Methyl-1-nonene

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID121438

More details:






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

1-Nonene, 2-methyl- [ACD/Index Name]
2980-71-4 [RN]
2-Methyl-1-nonen [German] [ACD/IUPAC Name]
2-Methyl-1-nonene [ACD/IUPAC Name]
2-Méthyl-1-nonène [French] [ACD/IUPAC Name]
2-Methylnon-1-ene
MFCD00027320 [MDL number]
2-Methylbenzylisocyanide
2-methyl-non-1-ene

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

129410_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      982 (estimated with error: 39) NIST Spectra mainlib_113561, replib_155376
      977 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 2980714; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      978 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 2980714; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      979 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 2980714; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      976 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 2980714; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri
    • Retention Index (Linear):

      979 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 2980714; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      983 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 2980714; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) 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: 166.1±7.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.6±0.8 kJ/mol
Flash Point: 42.6±2.4 °C
Index of Refraction: 1.422
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5281.07
ACD/KOC (pH 5.5): 16081.13
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5281.07
ACD/KOC (pH 7.4): 16081.13
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 188.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9284
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E+000  atm-m3/mole
   Group Method:   2.23E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.455E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  1.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.9459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9144  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6045
   Biowin6 (MITI Non-Linear Model):   0.7593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3681
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6811
     BioHC Half-Life (days)     :   4.7988

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  457 Pa (3.43 mm Hg)
  Log Koa (Koawin est  ): 3.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-009 
       Octanol/air (Koa) model:  6.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-007 
       Mackay model           :  5.25E-007 
       Octanol/air (Koa) model:  5.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6531 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.152 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.81E-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 = 3.283 (BCF = 1917)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.31 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    51.43  percent
    Total to Air:               48.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            3.62         1000       
   Water     25.6            360          1000       
   Soil      31              720          1000       
   Sediment  41.9            3.24e+003    0          
     Persistence Time: 234 hr




                    

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