ChemSpider 2D Image | 10-Methylnonadecane | C20H42

10-Methylnonadecane

  • Molecular FormulaC20H42
  • Average mass282.547 Da
  • Monoisotopic mass282.328644 Da
  • ChemSpider ID461752

More details:






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

10-Methylnonadecan [German] [ACD/IUPAC Name]
10-Methylnonadecane [ACD/IUPAC Name]
10-Méthylnonadécane [French] [ACD/IUPAC Name]
56862-62-5 [RN]
Nonadecane, 10-methyl
Nonadecane, 10-methyl- [ACD/Index Name]

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

ACM56862625 α Chemistry [DBID]
CB2261825 [CBnumber] [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1945 (estimated with error: 39) NIST Spectra mainlib_114073
      1934 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 56862625; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rappoport, S.; Gaumann, T., 114. L'indice de retention des alcanes isomeres en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1145-1158.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1942.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 310 C; End time: 5 min; CAS no: 56862625; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic - mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum & Coal, 49(3), 2007, 51-62.) NIST Spectra nist ri
      1943 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 320 C; CAS no: 56862625; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Chen, K.; Maran, U.; Carlson, D.A., QSPR Correlation and predictions of GC retention indexes for methyl-branched hydrocarbons produced by insects, Anal. Chem., 72(1), 2000, 101-109., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 56862625; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 328.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.9±0.8 kJ/mol
Flash Point: 120.2±11.9 °C
Index of Refraction: 1.440
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 11.20
ACD/LogD (pH 5.5): 10.46
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.46
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 359.0±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) =  10.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000692  (Modified Grain method)
    Subcooled liquid VP: 0.000935 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.087e-005
       log Kow used: 10.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3013e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E+001  atm-m3/mole
   Group Method:   2.56E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.09  (KowWin est)
  Log Kaw used:  3.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8299
   Biowin2 (Non-Linear Model)     :   0.9361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6127
   Biowin6 (MITI Non-Linear Model):   0.7683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2119
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5525
     BioHC Half-Life (days)     :  35.6878

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.125 Pa (0.000935 mm Hg)
  Log Koa (Koawin est  ): 6.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-005 
       Octanol/air (Koa) model:  8.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000868 
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  6.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5172 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.895E+005
      Log Koc:  5.839 

 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 = 0.577 (BCF = 3.774)
       log Kow used: 10.09 (estimated)

 Volatilization from Water:
    Henry LC:  90.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.715  hours
    Half-Life from Model Lake :      159.7  hours   (6.653 days)

 Removal In Wastewater Treatment:
    Total removal:              94.75  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    89.26  percent
    Total to Air:                4.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.341           10.1         1000       
   Water     3.74            360          1000       
   Soil      27.8            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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