ChemSpider 2D Image | Allyl myristate | C17H32O2

Allyl myristate

  • Molecular FormulaC17H32O2
  • Average mass268.435 Da
  • Monoisotopic mass268.240234 Da
  • ChemSpider ID2284390

More details:

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

256-211-5 [EINECS]
2-Propen-1-yl tetradecanoate
45236-96-2 [RN]
Allyl myristate [ACD/IUPAC Name]
Allylmyristat [German] [ACD/IUPAC Name]
Myristate d'allyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, 2-propen-1-yl ester [ACD/Index Name]
Allylmyristate
PROP-2-EN-1-YL TETRADECANOATE

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1852 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 45236962; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) 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: 340.2±11.0 °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: 148.3±15.0 °C
Index of Refraction: 1.448
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 221446.69
ACD/KOC (pH 5.5): 233194.72
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 221446.69
ACD/KOC (pH 7.4): 233194.72
Polar Surface Area: 26 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 307.7±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000251  (Modified Grain method)
    Subcooled liquid VP: 0.000555 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):  0.01573
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-003  atm-m3/mole
   Group Method:   1.02E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.636E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -0.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9186
   Biowin6 (MITI Non-Linear Model):   0.9484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7279
 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):  0.074 Pa (0.000555 mm Hg)
  Log Koa (Koawin est  ): 7.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.000897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5971 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.836E+004
      Log Koc:  4.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.171E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.171  days   
  Kb Half-Life at pH 7:       2.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.156 (BCF = 1434)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.0102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.766  hours
    Half-Life from Model Lake :      156.6  hours   (6.527 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.62  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           4.68         1000       
   Water     4.06            360          1000       
   Soil      29.5            720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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