ChemSpider 2D Image | Methyl decenoate | C11H20O2

Methyl decenoate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID4519468
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Décénoate de méthyle [French] [ACD/IUPAC Name]
(E)-methyl 2-decenoate
230-916-8 [EINECS]
2482-39-5 [RN]
2-Decenoic acid, methyl ester [ACD/Index Name]
2-Decenoic acid, methyl ester, (2E)- [ACD/Index Name]
2-Decenoic acid, methyl ester, (E)-
7367-85-3 [RN]
Methyl (2E)-2-decenoate [ACD/IUPAC Name]
methyl (E)-2-decenoate
More...

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

7YEW204WFW [DBID]
AI3-36549 [DBID]
UNII:7YEW204WFW [DBID]
UNII-7YEW204WFW [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1290 (estimated with error: 47) NIST Spectra mainlib_53551, mainlib_36105, replib_249753, replib_161256
      1411 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2482395; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
      1694 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 2482395; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Riu-Aumatell, M.; Castellari, M.; Lopez-Tamames, E.; Galassi, S.; Buxaderas, S., Characterisation of volatile compounds of fruit juices and nectars by HS/SPME and GC/MS, Food Chem., 87, 2004, 627-637.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1361.5 (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: 2482395; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 235.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 106.1±6.2 °C
Index of Refraction: 1.442
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.20
ACD/KOC (pH 5.5): 3890.22
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 727.20
ACD/KOC (pH 7.4): 3890.22
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 207.2±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0592  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.97
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-004  atm-m3/mole
   Group Method:   4.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.459E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -1.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8173
   Biowin6 (MITI Non-Linear Model):   0.9109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5400
 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):  7.51 Pa (0.0563 mm Hg)
  Log Koa (Koawin est  ): 5.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  9.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-005 
       Mackay model           :  3.2E-005 
       Octanol/air (Koa) model:  7.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0747 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  30.7347 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.3
      Log Koc:  2.669 

 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 = 2.447 (BCF = 279.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000435 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.212  hours
    Half-Life from Model Lake :      148.9  hours   (6.203 days)

 Removal In Wastewater Treatment:
    Total removal:              43.10  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    32.00  percent
    Total to Air:               10.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            7.69         1000       
   Water     17.1            360          1000       
   Soil      79.2            720          1000       
   Sediment  2.65            3.24e+003    0          
     Persistence Time: 430 hr




                    

Click to predict properties on the Chemicalize site






Advertisement