ChemSpider 2D Image | 2-Methyl-7-octadecene | C19H38

2-Methyl-7-octadecene

  • Molecular FormulaC19H38
  • Average mass266.505 Da
  • Monoisotopic mass266.297363 Da
  • ChemSpider ID4515504
  • Double-bond stereo - Double-bond stereo


More details:






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

(7E)-2-Methyl-7-octadecen [German] [ACD/IUPAC Name]
(7E)-2-Méthyl-7-octadécène [French] [ACD/IUPAC Name]
(7E)-2-Methyl-7-octadecene [ACD/IUPAC Name]
2-Methyl-7-octadecene [ACD/IUPAC Name]
7-Octadecene, 2-methyl- [ACD/Index Name]
7-Octadecene, 2-methyl-, (7E)- [ACD/Index Name]
(7E)-2-METHYLOCTADEC-7-ENE
(7Z)-2-Methyl-7-octadecene [ACD/IUPAC Name]
2-Methyl-(Z)-7-octadecene
2-Methyl-7-octadecene, Z
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1854 (estimated with error: 39) NIST Spectra mainlib_342862, mainlib_130923, replib_130422
    • Retention Index (Normal Alkane):

      1842 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 35354393; Active phase: DB-5; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Gries, G.; Schaefer, P.W.; Gries, R.; Liska, J.; Gotoh, T., Reproductive character displacement in Lymantria monacha from Northern Japan, J. Chem. Ecol., 27(6), 2001, 1163-1176.) NIST Spectra nist ri
    • Retention Index (Linear):

      1926 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 35354393; Active phase: DB-5; Data type: Linear RI; Authors: Gries R.; Khaskin G.; Gotoh T.; Schaefer P.W.; Gries G., (7Z,9E)-2-methyl-7,9-octadecadiene: A sex pheromone component of Lymantria bantaizana, J. Chem. Ecol., 31(4), 2005, 879-891.) 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: 334.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.5±0.8 kJ/mol
Flash Point: 151.1±9.7 °C
Index of Refraction: 1.449
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.15
ACD/LogD (pH 5.5): 9.01
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1886387.63
ACD/LogD (pH 7.4): 9.01
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1886387.63
Polar Surface Area: 0 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 336.2±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) =  9.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.379e-005
       log Kow used: 9.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.166e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E+001  atm-m3/mole
   Group Method:   4.77E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.779E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.38  (KowWin est)
  Log Kaw used:  2.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7291
   Biowin2 (Non-Linear Model)     :   0.7442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5246
   Biowin6 (MITI Non-Linear Model):   0.6060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3046
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3400
     BioHC Half-Life (days)     :  21.8797

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 6.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  8.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  6.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8650 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.4650 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.520 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.569E+005
      Log Koc:  5.552 

 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: 9.38 (estimated)

 Volatilization from Water:
    Henry LC:  16.8 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.666  hours
    Half-Life from Model Lake :      155.1  hours   (6.461 days)

 Removal In Wastewater Treatment:
    Total removal:              94.72  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    89.42  percent
    Total to Air:                4.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0496          1.3          1000       
   Water     3.75            360          1000       
   Soil      27.9            720          1000       
   Sediment  68.3            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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