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ChemSpider 2D Image | Methyl 11-dodecenoate  | C13H24O2

Methyl 11-dodecenoate

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID473465

More details:






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

11-Dodécénoate de méthyle [French] [ACD/IUPAC Name]
11-Dodecenoic acid, methyl ester [ACD/Index Name]
Methyl 11-dodecenoate [ACD/IUPAC Name]
Methyl-11-dodecenoat [German] [ACD/IUPAC Name]
11-CIS-DODECENOIC ACID METHYL ESTER
29972-79-0 [RN]
METHYL 11c-DODECENOATE
Methyl decenoate
METHYL DODEC-11-ENOATE
Methyl laurate [ACD/IUPAC Name]
  • Gas Chromatography
    • Retention Index (Kovats):

      1471 (estimated with error: 47) NIST Spectra mainlib_132770
    • Retention Index (Normal Alkane):

      1306.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.5 m; Column type: Packed; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 29972790; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q (100-120 mesh); Data type: Normal alkane RI; Authors: Wong, E.; Nixon, L.N.; Johnson, C.B., Volatile medium chain fatty acids and mutton flavor, J. Agric. Food Chem., 23(3), 1975, 495-498.) NIST Spectra nist ri
      1312.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.5 m; Column type: Packed; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 29972790; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q (100-120 mesh); Data type: Normal alkane RI; Authors: Wong, E.; Nixon, L.N.; Johnson, C.B., Volatile medium chain fatty acids and mutton flavor, J. Agric. Food Chem., 23(3), 1975, 495-498.) NIST Spectra nist ri
      2397 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 29972790; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri
    • Retention Index (Linear):

      2397 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 250 C; Start time: 10 s; CAS no: 29972790; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005.) 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: 261.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 106.5±14.5 °C
Index of Refraction: 1.441
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1971.00
ACD/KOC (pH 5.5): 7942.06
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1971.00
ACD/KOC (pH 7.4): 7942.06
Polar Surface Area: 26 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 241.7±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0131  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.517
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-003  atm-m3/mole
   Group Method:   1.17E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -1.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8206
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8701  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8879
   Biowin6 (MITI Non-Linear Model):   0.9433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9417
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 6.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  3.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9139 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.385 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): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 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 = 2.264 (BCF = 183.5)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.216  hours
    Half-Life from Model Lake :      146.4  hours   (6.098 days)

 Removal In Wastewater Treatment:
    Total removal:              83.91  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    77.82  percent
    Total to Air:                5.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.622           5.23         1000       
   Water     12.5            360          1000       
   Soil      67.2            720          1000       
   Sediment  19.7            3.24e+003    0          
     Persistence Time: 514 hr




                    

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