ChemSpider 2D Image | LINALYL HEXANOATE | C16H28O2

LINALYL HEXANOATE

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID490773

More details:






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

231-922-3 [EINECS]
3,7-Dimethyl-1,6-octadien-3-yl hexanoate [ACD/IUPAC Name]
3,7-Dimethyl-1,6-octadien-3-yl-hexanoat [German] [ACD/IUPAC Name]
3,7-dimethylocta-1,6-dien-3-yl hexanoate
7779-23-9 [RN]
Hexanoate de 3,7-diméthyl-1,6-octadién-3-yle [French] [ACD/IUPAC Name]
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester [ACD/Index Name]
LINALYL HEXANOATE
Linalyl n-hexanoate
1,5-Dimethyl-1-ethenylhex-4-enyl hexanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

70M593F8B8 [DBID]
UNII:70M593F8B8 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1670 (estimated with error: 47) NIST Spectra mainlib_285359
    • Retention Index (Normal Alkane):

      1582 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7779239; 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
      1844 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (5 min) ^ 5 0C/min -> 100 0C (5 min) ^ 1 0C/min -> 130 0C ^ 10 0C/min -> 195 0C (45 min); CAS no: 7779239; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 1(1), 2007, 25-31.) NIST Spectra nist ri
      1843 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7779239; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 301.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 80.5±17.6 °C
Index of Refraction: 1.457
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13556.21
ACD/KOC (pH 5.5): 31577.12
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13556.21
ACD/KOC (pH 7.4): 31577.12
Polar Surface Area: 26 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 284.7±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    Subcooled liquid VP: 0.00242 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08645
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.336E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -0.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6955
   Biowin6 (MITI Non-Linear Model):   0.7012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1005
 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):  0.323 Pa (0.00242 mm Hg)
  Log Koa (Koawin est  ): 7.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-006 
       Octanol/air (Koa) model:  2.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000336 
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.000199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6995 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 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): 0.000539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6278
      Log Koc:  3.798 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.391E-002  L/mol-sec
  Kb Half-Life at pH 8:     335.569  days   
  Kb Half-Life at pH 7:       9.187  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.190 (BCF = 1.55e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0054 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.793  hours
    Half-Life from Model Lake :      152.8  hours   (6.366 days)

 Removal In Wastewater Treatment:
    Total removal:              93.48  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.99  percent
    Total to Air:                1.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.028           0.49         1000       
   Water     5.38            360          1000       
   Soil      35.9            720          1000       
   Sediment  58.7            3.24e+003    0          
     Persistence Time: 963 hr




                    

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