ChemSpider 2D Image | Methyl 2,4-hexadienoate | C7H10O2

Methyl 2,4-hexadienoate

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID55141

More details:

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

1515-80-6 [RN]
2,4-Hexadiénoate de méthyle [French] [ACD/IUPAC Name]
2,4-Hexadienoic acid, methyl ester [ACD/Index Name]
216-160-1 [EINECS]
Methyl 2,4-hexadienoate [ACD/IUPAC Name]
Methyl hexa-2,4-dienoate
Methyl-2,4-hexadienoat [German] [ACD/IUPAC Name]

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      991 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 1515806; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Iwaoka, W.T.; Zhang, X.; Hamilton, R.A.; Chia, C.L.; Tang, C.S., Identifying volatiles in soursop and comparing their changing profiles during ripening, HortScience, 28(8), 1993, 817-819., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 1515806; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1021 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 1515806; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri
      1451.8 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>2C/min =>60C =>5C/min =>200C =>25C/min =>250C (10min); CAS no: 1515806; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsakiris, A.; Sipsas, V.; Bekatorou, A.; Mallouchos, A.; Koutinas, A.A., Red wine making by immobilized cells and influence on volatile composition, J. Agric. Food Chem., 52, 2004, 1357-1363.) NIST Spectra nist ri

    • Retention Index (Linear):

      1444 (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: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 1515806; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 180.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 63.1±9.9 °C
Index of Refraction: 1.452
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.00
ACD/KOC (pH 5.5): 318.05
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.00
ACD/KOC (pH 7.4): 318.05
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 134.8±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.965  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  15 deg C
    BP  (exp database):  180 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2236
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6682.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-004  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.164E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9701
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3589  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7061
   Biowin6 (MITI Non-Linear Model):   0.8150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2370
 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):  117 Pa (0.877 mm Hg)
  Log Koa (Koawin est  ): 4.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-008 
       Octanol/air (Koa) model:  2.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.27E-007 
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  2.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0536 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.769 (BCF = 5.872)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      34.19  hours   (1.425 days)
    Half-Life from Model Lake :      467.2  hours   (19.47 days)

 Removal In Wastewater Treatment:
    Total removal:               3.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.53            2.59         1000       
   Water     32.9            208          1000       
   Soil      66.4            416          1000       
   Sediment  0.0967          1.87e+003    0          
     Persistence Time: 250 hr

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