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ChemSpider 2D Image | Methyl nervonate | C25H48O2

Methyl nervonate

  • Molecular FormulaC25H48O2
  • Average mass380.647 Da
  • Monoisotopic mass380.365417 Da
  • ChemSpider ID4516967
  • Double-bond stereo - Double-bond stereo


More details:






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

(15Z)-15-Tétracosénoate de méthyle [French] [ACD/IUPAC Name]
15-Tetracosenoic acid, methyl ester, (15Z)- [ACD/Index Name]
15-Tetracosenoic acid, methyl ester, (Z)-
220-352-0 [EINECS]
2733-88-2 [RN]
Methyl (15Z)-15-tetracosenoate [ACD/IUPAC Name]
Methyl (15Z)-tetracos-15-enoate
Methyl nervonate
Methyl-(15Z)-15-tetracosenoat [German] [ACD/IUPAC Name]
15Z-tetracosenoic acid, methyl ester
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      2682 (estimated with error: 47) NIST Spectra mainlib_161106, replib_333243
      2680 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 200 C; CAS no: 2733882; Active phase: SE-30; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Uralets, V.P.; Kuzmenko, T.E., Characterization of fatty acid methyl esters by gas chromatography on siloxane liquid phases, J. Chromatogr., 121, 1976, 118-121.) NIST Spectra nist ri
      3048 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 2733882; Active phase: CP-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
      3079 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 2733882; Active phase: DB-Wax; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri
    • Retention Index (Linear):

      2709.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 2733882; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 450.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 81.0±18.5 °C
Index of Refraction: 1.458
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 11.35
ACD/LogD (pH 5.5): 9.98
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6430951.50
ACD/LogD (pH 7.4): 9.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6430951.50
Polar Surface Area: 26 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 438.3±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) =  10.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-007  (Modified Grain method)
    Subcooled liquid VP: 2.39E-006 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):  1.752e-006
       log Kow used: 10.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9651e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-002  atm-m3/mole
   Group Method:   6.14E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.460E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.96  (KowWin est)
  Log Kaw used:  0.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8489
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9249
   Biowin6 (MITI Non-Linear Model):   0.9351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9038
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  0.00697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1963 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.7962 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.414 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): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.458E+006
      Log Koc:  6.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.0614 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.01  hours
    Half-Life from Model Lake :      185.5  hours   (7.73 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.047           1.26         1000       
   Water     3.73            360          1000       
   Soil      28.2            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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