ChemSpider 2D Image | Hexyl laurate | C18H36O2

Hexyl laurate

  • Molecular FormulaC18H36O2
  • Average mass284.477 Da
  • Monoisotopic mass284.271515 Da
  • ChemSpider ID85239

More details:






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

251-932-1 [EINECS]
Dodecanoic acid, hexyl ester [ACD/Index Name]
Hexyl dodecanoat
Hexyl dodecanoate
Hexyl laurate [ACD/IUPAC Name]
Hexyllaurat [German] [ACD/IUPAC Name]
Laurate d'hexyle [French] [ACD/IUPAC Name]
[34316-64-8]
34316-64-8 [RN]
dodecanoic acid hexyl ester
More...
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1963 (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: 34316648; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 334.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 158.5±8.9 °C
Index of Refraction: 1.443
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 308166.72
ACD/KOC (pH 5.5): 295424.56
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 308166.72
ACD/KOC (pH 7.4): 295424.56
Polar Surface Area: 26 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 329.1±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-005  (Modified Grain method)
    BP  (exp database):  195 @ 18 mm Hg deg C
    Subcooled liquid VP: 0.000266 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):  0.00371
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-002  atm-m3/mole
   Group Method:   1.99E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.555E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -0.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0031
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3074  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9516
   Biowin6 (MITI Non-Linear Model):   0.9623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6032
 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):  0.0355 Pa (0.000266 mm Hg)
  Log Koa (Koawin est  ): 8.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-005 
       Octanol/air (Koa) model:  2.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00305 
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3700 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.386E+004
      Log Koc:  4.530 

 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 = 2.297 (BCF = 198)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.0199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.771  hours
    Half-Life from Model Lake :      160.7  hours   (6.698 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.775           12.6         1000       
   Water     5.77            208          1000       
   Soil      30.1            416          1000       
   Sediment  63.3            1.87e+003    0          
     Persistence Time: 666 hr




                    

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