ChemSpider 2D Image | 2646 | C15H26O2

2646

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID209768

More details:






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

1,5-Dimethyl-1-vinyl-4-hexenyl isovalerate
1118-27-0 [RN]
1-Ethenyl-1,5-dimethyl-4-hexenyl 3-methylbutanoate
214-259-4 [EINECS]
2646
3,7-Dimethyl-1,6-octadien-3-yl 3-methylbutanoate [ACD/IUPAC Name]
3,7-dimethyl-1,6-octadien-3-yl isovalerate
3,7-Dimethyl-1,6-octadien-3-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3,7-Dimethylocta-1,6-dien-3-yl 3-methylbutanoate
3-Méthylbutanoate de 3,7-diméthyl-1,6-octadién-3-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1X8S4K3UQ9 [DBID]
UNII:1X8S4K3UQ9 [DBID]
NSC46154 [DBID]
W264601_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1506 (estimated with error: 47) NIST Spectra mainlib_249342, replib_285362, replib_109383
    • Retention Index (Normal Alkane):

      1853 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 10 min; Start time: 4 min; CAS no: 1118270; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Juteau, F.; Jerkovic, I.; Masotti, V.; Milos, M.; Mastelic, J.; Bessiere, J.-M.; Viano, J., Composition and antimicrobial activity of the essential oil of Artemisia absinthium from Croatia and France, Planta Medica, 69, 2003, 158-161.) NIST Spectra nist ri
    • Retention Index (Linear):

      1484 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 1118270; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) NIST Spectra nist ri
      1473 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 1118270; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) 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: 279.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 75.8±17.1 °C
Index of Refraction: 1.455
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2259.10
ACD/KOC (pH 5.5): 8756.75
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2259.10
ACD/KOC (pH 7.4): 8756.75
Polar Surface Area: 26 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 268.6±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00883  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3135
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.834E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -0.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6243
   Biowin2 (Non-Linear Model)     :   0.8787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5387
   Biowin6 (MITI Non-Linear Model):   0.4723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1061
 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):  1.21 Pa (0.00906 mm Hg)
  Log Koa (Koawin est  ): 6.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  9.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.97E-005 
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  7.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2780 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.417  years  
  Kb Half-Life at pH 7:      34.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.756 (BCF = 5696)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00406 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.798  hours
    Half-Life from Model Lake :      149.1  hours   (6.211 days)

 Removal In Wastewater Treatment:
    Total removal:              91.95  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    86.82  percent
    Total to Air:                4.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0188          0.491        1000       
   Water     4.26            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  45.6            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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