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ChemSpider 2D Image | myrcenyl acetate | C12H20O2

myrcenyl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID13599

More details:






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

1118-39-4 [RN]
214-262-0 [EINECS]
2-Acetoxy-2-methyl-6-methylene-7-octene
2-Methyl-6-methylen-7-octen-2-yl-acetat [German] [ACD/IUPAC Name]
2-Methyl-6-methylene-7-octen-2-yl acetate [ACD/IUPAC Name]
7-Octen-2-ol, 2-methyl-6-methylene-, acetate [ACD/Index Name]
Acétate de 2-méthyl-6-méthylène-7-octén-2-yle [French] [ACD/IUPAC Name]
myrcenyl acetate
2-methyl-6-methylideneoct-7-en-2-yl acetate
3-Methylene-7-methyl-1-octen-7-yl acetate
More...

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

4BS9397SE5 [DBID]
BRN 1768049 [DBID]
UNII:4BS9397SE5 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1595 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 1118394; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1247 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1118394; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1246 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1118394; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols, Rastitelnye Resursy (Plant Resources), 35(1), 1999, 30-37, In original 30-37.) NIST Spectra nist ri
      1574 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1118394; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1261 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 1118394; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri
      1571 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 20 min; Start time: 3 min; CAS no: 1118394; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.425 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) 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: 257.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 90.4±19.9 °C
Index of Refraction: 1.446
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 371.12
ACD/KOC (pH 5.5): 2403.61
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.12
ACD/KOC (pH 7.4): 2403.61
Polar Surface Area: 26 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 220.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.023
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-003  atm-m3/mole
   Group Method:   1.65E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.413E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -1.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7200
   Biowin6 (MITI Non-Linear Model):   0.7674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1453
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 5.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  1.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3516 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.400000 E-17 cm3/molecule-sec
      Half-Life =     0.819 Days (at 7E11 mol/cm3)
      Half-Life =     19.646 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.7
      Log Koc:  2.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.738 (BCF = 547.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.401  hours
    Half-Life from Model Lake :      187.3  hours   (7.804 days)

 Removal In Wastewater Treatment:
    Total removal:              56.61  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    52.83  percent
    Total to Air:                3.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           2.1          1000       
   Water     11.1            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  7.8             8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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