ChemSpider 2D Image | ISOAMYL MYRISTATE | C19H38O2

ISOAMYL MYRISTATE

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID86622

More details:

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

263-570-1 [EINECS]
3-Methylbutyl myristate [ACD/IUPAC Name]
3-methylbutyl tetradecanoate
3-Methylbutylmyristat [German] [ACD/IUPAC Name]
62488-24-8 [RN]
ISOAMYL MYRISTATE
Myristate de 3-méthylbutyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, 3-methylbutyl ester [ACD/Index Name]
3-methyl-3-butenyl tetradecanoate
63402-26-6 [RN]
More...

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

649AB66AUK [DBID]
AI3-32099 [DBID]
NSC44528 [DBID]
UNII:649AB66AUK [DBID]
  • Gas Chromatography

    • Retention Index (Linear):

      2271 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 62488248; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) NIST Spectra nist ri
      2279 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 62488248; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) 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: 340.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 162.2±8.8 °C
Index of Refraction: 1.443
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 8.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 712493.38
ACD/LogD (pH 7.4): 8.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 712493.38
Polar Surface Area: 26 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 346.0±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  0.001354
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-002  atm-m3/mole
   Group Method:   3.38E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -0.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8880
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8102
   Biowin6 (MITI Non-Linear Model):   0.9110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6495
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 8.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  5.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.00424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7746 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.234E+004
      Log Koc:  4.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.725 (BCF = 53.04)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.793  hours
    Half-Life from Model Lake :      164.4  hours   (6.851 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.392           11.8         1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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